(2R,5R,7R)-14-[6-[(3S,4R)-3-amino-4-(difluoromethoxy)piperidine-1-carbonyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one

C34H39F2N7O4 — CID 171462033

About (2R,5R,7R)-14-[6-[(3S,4R)-3-amino-4-(difluoromethoxy)piperidine-1-carbonyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one

(2R,5R,7R)-14-[6-[(3S,4R)-3-amino-4-(difluoromethoxy)piperidine-1-carbonyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one (PubChem CID 171462033) has the molecular formula C34H39F2N7O4 and a molecular weight of 647.73 g/mol. Its IUPAC name is (2R,5R,7R)-14-[6-[(3S,4R)-3-amino-4-(difluoromethoxy)piperidine-1-carbonyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one.

Molecular Properties

• Compound Name: (2R,5R,7R)-14-[6-[(3S,4R)-3-amino-4-(difluoromethoxy)piperidine-1-carbonyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
• PubChem CID: 171462033
• Molecular Formula: C34H39F2N7O4
• Molecular Weight: 647.73 g/mol
• Exact Mass: 647.30
• IUPAC Name: (2R,5R,7R)-14-[6-[(3S,4R)-3-amino-4-(difluoromethoxy)piperidine-1-carbonyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
• SMILES: C[C@H]1NC(=O)[C@@H]2C[C@H]2CCCCCn2c(-c3nc4cc(C(=O)N5CC[C@@H](OC(F)F)[C@@H](N)C5)cc5c4n3CCO5)cc3ccc1nc32
• InChI: InChI=1S/C34H39F2N7O4/c1-18-24-7-6-20-15-26(42(30(20)39-24)9-4-2-3-5-19-13-22(19)32(44)38-18)31-40-25-14-21(16-28-29(25)43(31)11-12-46-28)33(45)41-10-8-27(23(37)17-41)47-34(35)36/h6-7,14-16,18-19,22-23,27,34H,2-5,8-13,17,37H2,1H3,(H,38,44)/t18-,19-,22-,23+,27-/m1/s1
• InChIKey: HHZDMAPTIPUYLJ-MTNCFOCSSA-N
• XLogP: 4.61
• TPSA: 129.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.73
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,5R,7R)-14-[6-[(3S,4R)-3-amino-4-(difluoromethoxy)piperidine-1-carbonyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?

The IUPAC name of (2R,5R,7R)-14-[6-[(3S,4R)-3-amino-4-(difluoromethoxy)piperidine-1-carbonyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one (CID 171462033) is (2R,5R,7R)-14-[6-[(3S,4R)-3-amino-4-(difluoromethoxy)piperidine-1-carbonyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one.

What is the SMILES notation for (2R,5R,7R)-14-[6-[(3S,4R)-3-amino-4-(difluoromethoxy)piperidine-1-carbonyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?

The canonical SMILES for (2R,5R,7R)-14-[6-[(3S,4R)-3-amino-4-(difluoromethoxy)piperidine-1-carbonyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one is C[C@H]1NC(=O)[C@@H]2C[C@H]2CCCCCn2c(-c3nc4cc(C(=O)N5CC[C@@H](OC(F)F)[C@@H](N)C5)cc5c4n3CCO5)cc3ccc1nc32.

What is the InChIKey of (2R,5R,7R)-14-[6-[(3S,4R)-3-amino-4-(difluoromethoxy)piperidine-1-carbonyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?

The InChIKey is HHZDMAPTIPUYLJ-MTNCFOCSSA-N. The full InChI is InChI=1S/C34H39F2N7O4/c1-18-24-7-6-20-15-26(42(30(20)39-24)9-4-2-3-5-19-13-22(19)32(44)38-18)31-40-25-14-21(16-28-29(25)43(31)11-12-46-28)33(45)41-10-8-27(23(37)17-41)47-34(35)36/h6-7,14-16,18-19,22-23,27,34H,2-5,8-13,17,37H2,1H3,(H,38,44)/t18-,19-,22-,23+,27-/m1/s1.

What are the key properties of (2R,5R,7R)-14-[6-[(3S,4R)-3-amino-4-(difluoromethoxy)piperidine-1-carbonyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?

(2R,5R,7R)-14-[6-[(3S,4R)-3-amino-4-(difluoromethoxy)piperidine-1-carbonyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one has a molecular weight of 647.73 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,7R)-14-[6-[(3S,4R)-3-amino-4-(difluoromethoxy)piperidine-1-carbonyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one is sourced from PubChem (CID 171462033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).