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

C30H32Cl2FN5O4 — CID 156520473

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

(12S)-7-chloro-8-(5-chloro-2-fluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156520473) has the molecular formula C30H32Cl2FN5O4 and a molecular weight of 616.52 g/mol. Its IUPAC name is (12S)-7-chloro-8-(5-chloro-2-fluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-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-(5-chloro-2-fluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 156520473
• Molecular Formula: C30H32Cl2FN5O4
• Molecular Weight: 616.52 g/mol
• Exact Mass: 615.18
• IUPAC Name: (12S)-7-chloro-8-(5-chloro-2-fluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-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(-c5cc(Cl)ccc5F)c(Cl)cc24)OC[C@@H]3CN2CCOCC2)C[C@H]1C
• InChI: InChI=1S/C30H32Cl2FN5O4/c1-4-25(39)36-13-18(3)37(14-17(36)2)29-22-12-23(32)26(21-11-19(31)5-6-24(21)33)28-27(22)38(30(40)34-29)20(16-42-28)15-35-7-9-41-10-8-35/h4-6,11-12,17-18,20H,1,7-10,13-16H2,2-3H3/t17-,18+,20+/m1/s1
• InChIKey: QIWJUEZRXBIYQN-HBFSDRIKSA-N
• XLogP: 4.39
• TPSA: 80.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.52
LogP ≤ 5	4.39
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 (12S)-7-chloro-8-(5-chloro-2-fluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-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-(5-chloro-2-fluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156520473) is (12S)-7-chloro-8-(5-chloro-2-fluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-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-(5-chloro-2-fluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-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-(5-chloro-2-fluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-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(-c5cc(Cl)ccc5F)c(Cl)cc24)OC[C@@H]3CN2CCOCC2)C[C@H]1C.

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

The InChIKey is QIWJUEZRXBIYQN-HBFSDRIKSA-N. The full InChI is InChI=1S/C30H32Cl2FN5O4/c1-4-25(39)36-13-18(3)37(14-17(36)2)29-22-12-23(32)26(21-11-19(31)5-6-24(21)33)28-27(22)38(30(40)34-29)20(16-42-28)15-35-7-9-41-10-8-35/h4-6,11-12,17-18,20H,1,7-10,13-16H2,2-3H3/t17-,18+,20+/m1/s1.

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

(12S)-7-chloro-8-(5-chloro-2-fluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 616.52 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-7-chloro-8-(5-chloro-2-fluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 156520473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).