4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione;4-[6-(difluoromethyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-imidazo[1,2-a]pyridin-3-yl-5-[6-(2-oxopropyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione

C121H109F4N19O15 — CID 160609464

About 4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione;4-[6-(difluoromethyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-imidazo[1,2-a]pyridin-3-yl-5-[6-(2-oxopropyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione

4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione;4-[6-(difluoromethyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-imidazo[1,2-a]pyridin-3-yl-5-[6-(2-oxopropyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione (PubChem CID 160609464) has the molecular formula C121H109F4N19O15 and a molecular weight of 2145.31 g/mol. Its IUPAC name is 4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione;4-[6-(difluoromethyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-imidazo[1,2-a]pyridin-3-yl-5-[6-(2-oxopropyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione.

Molecular Properties

• Compound Name: 4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione;4-[6-(difluoromethyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-imidazo[1,2-a]pyridin-3-yl-5-[6-(2-oxopropyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione
• PubChem CID: 160609464
• Molecular Formula: C121H109F4N19O15
• Molecular Weight: 2145.31 g/mol
• Exact Mass: 2143.83
• IUPAC Name: 4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione;4-[6-(difluoromethyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-imidazo[1,2-a]pyridin-3-yl-5-[6-(2-oxopropyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione
• SMILES: CC(=O)Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)CC1=O)cn3CCN(C(=O)N1CCCCC1)C2.O=C1CC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCCCC2)CC3)=C1c1noc2ccccc12.O=C1CC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(C(F)F)cc13)CN(C(=O)N1CCCCC1)CC2.O=C1CC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CC3CCC(C1)O3)CC2
• InChI: InChI=1S/C32H31N5O4.C30H27F2N5O3.C30H26FN5O4.C29H25FN4O4/c1-20(38)13-21-14-22-18-36(32(41)34-8-4-2-5-9-34)12-11-35-19-24(23(15-21)31(22)35)29-26(39)16-27(40)30(29)25-17-33-28-7-3-6-10-37(25)28;31-29(32)18-12-19-16-36(30(40)34-7-3-1-4-8-34)11-10-35-17-21(20(13-18)28(19)35)26-23(38)14-24(39)27(26)22-15-33-25-6-2-5-9-37(22)25;31-18-9-17-13-34(30(39)35-14-19-4-5-20(15-35)40-19)8-7-33-16-22(21(10-18)29(17)33)27-24(37)11-25(38)28(27)23-12-32-26-3-1-2-6-36(23)26;30-18-12-17-15-34(29(37)32-8-4-1-5-9-32)11-10-33-16-21(20(13-18)28(17)33)25-22(35)14-23(36)26(25)27-19-6-2-3-7-24(19)38-31-27/h3,6-7,10,14-15,17,19H,2,4-5,8-9,11-13,16,18H2,1H3;2,5-6,9,12-13,15,17,29H,1,3-4,7-8,10-11,14,16H2;1-3,6,9-10,12,16,19-20H,4-5,7-8,11,13-15H2;2-3,6-7,12-13,16H,1,4-5,8-11,14-15H2
• InChIKey: RFIAGTMUSTYEGZ-UHFFFAOYSA-N
• XLogP: 17.87
• TPSA: 354.71 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 11
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2145.31
LogP ≤ 5	17.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione;4-[6-(difluoromethyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-imidazo[1,2-a]pyridin-3-yl-5-[6-(2-oxopropyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione?

The IUPAC name of 4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione;4-[6-(difluoromethyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-imidazo[1,2-a]pyridin-3-yl-5-[6-(2-oxopropyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione (CID 160609464) is 4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione;4-[6-(difluoromethyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-imidazo[1,2-a]pyridin-3-yl-5-[6-(2-oxopropyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione.

What is the SMILES notation for 4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione;4-[6-(difluoromethyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-imidazo[1,2-a]pyridin-3-yl-5-[6-(2-oxopropyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione?

The canonical SMILES for 4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione;4-[6-(difluoromethyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-imidazo[1,2-a]pyridin-3-yl-5-[6-(2-oxopropyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione is CC(=O)Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)CC1=O)cn3CCN(C(=O)N1CCCCC1)C2.O=C1CC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCCCC2)CC3)=C1c1noc2ccccc12.O=C1CC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(C(F)F)cc13)CN(C(=O)N1CCCCC1)CC2.O=C1CC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CC3CCC(C1)O3)CC2.

What is the InChIKey of 4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione;4-[6-(difluoromethyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-imidazo[1,2-a]pyridin-3-yl-5-[6-(2-oxopropyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione?

The InChIKey is RFIAGTMUSTYEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4.C30H27F2N5O3.C30H26FN5O4.C29H25FN4O4/c1-20(38)13-21-14-22-18-36(32(41)34-8-4-2-5-9-34)12-11-35-19-24(23(15-21)31(22)35)29-26(39)16-27(40)30(29)25-17-33-28-7-3-6-10-37(25)28;31-29(32)18-12-19-16-36(30(40)34-7-3-1-4-8-34)11-10-35-17-21(20(13-18)28(19)35)26-23(38)14-24(39)27(26)22-15-33-25-6-2-5-9-37(22)25;31-18-9-17-13-34(30(39)35-14-19-4-5-20(15-35)40-19)8-7-33-16-22(21(10-18)29(17)33)27-24(37)11-25(38)28(27)23-12-32-26-3-1-2-6-36(23)26;30-18-12-17-15-34(29(37)32-8-4-1-5-9-32)11-10-33-16-21(20(13-18)28(17)33)25-22(35)14-23(36)26(25)27-19-6-2-3-7-24(19)38-31-27/h3,6-7,10,14-15,17,19H,2,4-5,8-9,11-13,16,18H2,1H3;2,5-6,9,12-13,15,17,29H,1,3-4,7-8,10-11,14,16H2;1-3,6,9-10,12,16,19-20H,4-5,7-8,11,13-15H2;2-3,6-7,12-13,16H,1,4-5,8-11,14-15H2.

What are the key properties of 4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione;4-[6-(difluoromethyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-imidazo[1,2-a]pyridin-3-yl-5-[6-(2-oxopropyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione?

4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione;4-[6-(difluoromethyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-imidazo[1,2-a]pyridin-3-yl-5-[6-(2-oxopropyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione has a molecular weight of 2145.31 g/mol, XLogP of 17.87, 11 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,2-benzoxazol-3-yl)-5-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione;4-[6-(difluoromethyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione;4-imidazo[1,2-a]pyridin-3-yl-5-[6-(2-oxopropyl)-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 160609464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).