(12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C34H38ClF2N5O4 — CID 164740029

About (12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

(12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 164740029) has the molecular formula C34H38ClF2N5O4 and a molecular weight of 654.16 g/mol. Its IUPAC name is (12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

• Compound Name: (12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 164740029
• Molecular Formula: C34H38ClF2N5O4
• Molecular Weight: 654.16 g/mol
• Exact Mass: 653.26
• IUPAC Name: (12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OC[C@H]3CCCN2CC3CCC(C2)O3)C[C@H]1C
• InChI: InChI=1S/C34H38ClF2N5O4/c1-4-29(43)40-14-20(3)41(15-19(40)2)33-26-13-27(35)30(25-10-7-21(36)12-28(25)37)32-31(26)42(34(44)38-33)22(18-45-32)6-5-11-39-16-23-8-9-24(17-39)46-23/h4,7,10,12-13,19-20,22-24H,1,5-6,8-9,11,14-18H2,2-3H3/t19-,20+,22-,23?,24?/m1/s1
• InChIKey: LGBQTUMKXXPITE-AGSFBOLDSA-N
• XLogP: 5.18
• TPSA: 80.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.16
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The IUPAC name of (12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 164740029) is (12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propyl]-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 (12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The canonical SMILES for (12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OC[C@H]3CCCN2CC3CCC(C2)O3)C[C@H]1C.

What is the InChIKey of (12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The InChIKey is LGBQTUMKXXPITE-AGSFBOLDSA-N. The full InChI is InChI=1S/C34H38ClF2N5O4/c1-4-29(43)40-14-20(3)41(15-19(40)2)33-26-13-27(35)30(25-10-7-21(36)12-28(25)37)32-31(26)42(34(44)38-33)22(18-45-32)6-5-11-39-16-23-8-9-24(17-39)46-23/h4,7,10,12-13,19-20,22-24H,1,5-6,8-9,11,14-18H2,2-3H3/t19-,20+,22-,23?,24?/m1/s1.

What are the key properties of (12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

(12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 654.16 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 164740029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).