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

C₃₂H₃₆ClF₂N₅O₄ — CID 156519778

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

(12S)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156519778) has the molecular formula C₃₂H₃₆ClF₂N₅O₄ and a molecular weight of 628.12 g/mol. Its IUPAC name is (12S)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-hydroxy-1-methylpiperidin-4-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: (12S)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 156519778
• Molecular Formula: C₃₂H₃₆ClF₂N₅O₄
• Molecular Weight: 628.12 g/mol
• Exact Mass: 627.24
• IUPAC Name: (12S)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-hydroxy-1-methylpiperidin-4-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)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OC[C@@H]3CC2(O)CCN(C)CC2)C[C@H]1C
• InChI: InChI=1S/C32H36ClF2N5O4/c1-5-26(41)38-15-19(3)39(16-18(38)2)30-23-13-24(33)27(22-7-6-20(34)12-25(22)35)29-28(23)40(31(42)36-30)21(17-44-29)14-32(43)8-10-37(4)11-9-32/h5-7,12-13,18-19,21,43H,1,8-11,14-17H2,2-4H3/t18-,19+,21+/m1/s1
• InChIKey: FQWMOTFACNBHCK-DYXWJJEUSA-N
• XLogP: 4.39
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.12
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
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 (12S)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-hydroxy-1-methylpiperidin-4-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 (12S)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156519778) is (12S)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-hydroxy-1-methylpiperidin-4-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 (12S)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-hydroxy-1-methylpiperidin-4-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 (12S)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-hydroxy-1-methylpiperidin-4-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)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OC[C@@H]3CC2(O)CCN(C)CC2)C[C@H]1C.

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

The InChIKey is FQWMOTFACNBHCK-DYXWJJEUSA-N. The full InChI is InChI=1S/C32H36ClF2N5O4/c1-5-26(41)38-15-19(3)39(16-18(38)2)30-23-13-24(33)27(22-7-6-20(34)12-25(22)35)29-28(23)40(31(42)36-30)21(17-44-29)14-32(43)8-10-37(4)11-9-32/h5-7,12-13,18-19,21,43H,1,8-11,14-17H2,2-4H3/t18-,19+,21+/m1/s1.

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

(12S)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-hydroxy-1-methylpiperidin-4-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 628.12 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-hydroxy-1-methylpiperidin-4-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 156519778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156519778 — identifiers, structure, computed properties (public domain)

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