7-chloro-8-(2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoropyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C30H31ClF3N5O3 — CID 163226988

About 7-chloro-8-(2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoropyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

7-chloro-8-(2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoropyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 163226988) has the molecular formula C30H31ClF3N5O3 and a molecular weight of 602.06 g/mol. Its IUPAC name is 7-chloro-8-(2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoropyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

• Compound Name: 7-chloro-8-(2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoropyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 163226988
• Molecular Formula: C30H31ClF3N5O3
• Molecular Weight: 602.06 g/mol
• Exact Mass: 601.21
• IUPAC Name: 7-chloro-8-(2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoropyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• SMILES: C=CC(=O)N1CC(C)N(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OCC3CN2CCC(F)C2)C[C@H]1C
• InChI: InChI=1S/C30H31ClF3N5O3/c1-4-25(40)37-11-17(3)38(12-16(37)2)29-22-10-23(31)26(21-6-5-18(32)9-24(21)34)28-27(22)39(30(41)35-29)20(15-42-28)14-36-8-7-19(33)13-36/h4-6,9-10,16-17,19-20H,1,7-8,11-15H2,2-3H3/t16-,17?,19?,20?/m1/s1
• InChIKey: JTHBZHNNDILHKI-WZOHVRDPSA-N
• XLogP: 4.58
• TPSA: 70.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.06
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoropyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The IUPAC name of 7-chloro-8-(2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoropyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 163226988) is 7-chloro-8-(2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoropyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

What is the SMILES notation for 7-chloro-8-(2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoropyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The canonical SMILES for 7-chloro-8-(2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoropyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C=CC(=O)N1CC(C)N(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OCC3CN2CCC(F)C2)C[C@H]1C.

What is the InChIKey of 7-chloro-8-(2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoropyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The InChIKey is JTHBZHNNDILHKI-WZOHVRDPSA-N. The full InChI is InChI=1S/C30H31ClF3N5O3/c1-4-25(40)37-11-17(3)38(12-16(37)2)29-22-10-23(31)26(21-6-5-18(32)9-24(21)34)28-27(22)39(30(41)35-29)20(15-42-28)14-36-8-7-19(33)13-36/h4-6,9-10,16-17,19-20H,1,7-8,11-15H2,2-3H3/t16-,17?,19?,20?/m1/s1.

What are the key properties of 7-chloro-8-(2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoropyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

7-chloro-8-(2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoropyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 602.06 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-8-(2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(3-fluoropyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 163226988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).