(12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-nitrosophenyl)-12-[(4-methylpiperazin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C31H35ClFN7O4 — CID 156520381

About (12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-nitrosophenyl)-12-[(4-methylpiperazin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

(12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-nitrosophenyl)-12-[(4-methylpiperazin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156520381) has the molecular formula C31H35ClFN7O4 and a molecular weight of 624.12 g/mol. Its IUPAC name is (12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-nitrosophenyl)-12-[(4-methylpiperazin-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: (12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-nitrosophenyl)-12-[(4-methylpiperazin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 156520381
• Molecular Formula: C31H35ClFN7O4
• Molecular Weight: 624.12 g/mol
• Exact Mass: 623.24
• IUPAC Name: (12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-nitrosophenyl)-12-[(4-methylpiperazin-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)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5c(F)cccc5N=O)c(Cl)cc24)OC[C@@H]3CN2CCN(C)CC2)C[C@H]1C
• InChI: InChI=1S/C31H35ClFN7O4/c1-5-25(41)38-14-19(3)39(15-18(38)2)30-21-13-22(32)26(27-23(33)7-6-8-24(27)35-43)29-28(21)40(31(42)34-30)20(17-44-29)16-37-11-9-36(4)10-12-37/h5-8,13,18-20H,1,9-12,14-17H2,2-4H3/t18-,19+,20+/m1/s1
• InChIKey: OXHOBHFDGLAZMH-AABGKKOBSA-N
• XLogP: 4.05
• TPSA: 103.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.12
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-nitrosophenyl)-12-[(4-methylpiperazin-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 (12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-nitrosophenyl)-12-[(4-methylpiperazin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156520381) is (12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-nitrosophenyl)-12-[(4-methylpiperazin-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 (12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-nitrosophenyl)-12-[(4-methylpiperazin-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 (12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-nitrosophenyl)-12-[(4-methylpiperazin-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)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5c(F)cccc5N=O)c(Cl)cc24)OC[C@@H]3CN2CCN(C)CC2)C[C@H]1C.

What is the InChIKey of (12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-nitrosophenyl)-12-[(4-methylpiperazin-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 OXHOBHFDGLAZMH-AABGKKOBSA-N. The full InChI is InChI=1S/C31H35ClFN7O4/c1-5-25(41)38-14-19(3)39(15-18(38)2)30-21-13-22(32)26(27-23(33)7-6-8-24(27)35-43)29-28(21)40(31(42)34-30)20(17-44-29)16-37-11-9-36(4)10-12-37/h5-8,13,18-20H,1,9-12,14-17H2,2-4H3/t18-,19+,20+/m1/s1.

What are the key properties of (12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-nitrosophenyl)-12-[(4-methylpiperazin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

(12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-nitrosophenyl)-12-[(4-methylpiperazin-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 624.12 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-nitrosophenyl)-12-[(4-methylpiperazin-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 156520381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).