12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C32H34ClF2N7O3 — CID 164740153

About 12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 164740153) has the molecular formula C32H34ClF2N7O3 and a molecular weight of 638.12 g/mol. Its IUPAC name is 12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

• Compound Name: 12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 164740153
• Molecular Formula: C32H34ClF2N7O3
• Molecular Weight: 638.12 g/mol
• Exact Mass: 637.24
• IUPAC Name: 12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OCC3CN2CCC2)CCN1C(=O)/C=C/CN(C)C
• InChI: InChI=1S/C32H34ClF2N7O3/c1-36-16-21-18-40(12-13-41(21)27(43)6-4-9-38(2)3)31-24-15-25(33)28(23-8-7-20(34)14-26(23)35)30-29(24)42(32(44)37-31)22(19-45-30)17-39-10-5-11-39/h4,6-8,14-15,21-22H,5,9-13,16-19H2,2-3H3/b6-4+/t21-,22?/m0/s1
• InChIKey: OPEIMWUKVOKJEM-WRQDDZMFSA-N
• XLogP: 3.69
• TPSA: 78.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.12
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The IUPAC name of 12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 164740153) is 12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-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 12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The canonical SMILES for 12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is [C-]#[N+]C[C@H]1CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OCC3CN2CCC2)CCN1C(=O)/C=C/CN(C)C.

What is the InChIKey of 12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The InChIKey is OPEIMWUKVOKJEM-WRQDDZMFSA-N. The full InChI is InChI=1S/C32H34ClF2N7O3/c1-36-16-21-18-40(12-13-41(21)27(43)6-4-9-38(2)3)31-24-15-25(33)28(23-8-7-20(34)14-26(23)35)30-29(24)42(32(44)37-31)22(19-45-30)17-39-10-5-11-39/h4,6-8,14-15,21-22H,5,9-13,16-19H2,2-3H3/b6-4+/t21-,22?/m0/s1.

What are the key properties of 12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 638.12 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 164740153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).