(12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

C34H39F2N5O3S — CID 165062217

About (12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

(12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (PubChem CID 165062217) has the molecular formula C34H39F2N5O3S and a molecular weight of 635.78 g/mol. Its IUPAC name is (12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

Molecular Properties

• Compound Name: (12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
• PubChem CID: 165062217
• Molecular Formula: C34H39F2N5O3S
• Molecular Weight: 635.78 g/mol
• Exact Mass: 635.27
• IUPAC Name: (12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C)cc24)SC[C@@H]3CN2CCC3(CC2)COC3)C[C@@H]1C
• InChI: InChI=1S/C34H39F2N5O3S/c1-5-28(42)40-21(3)14-39(15-22(40)4)32-26-12-20(2)29(25-7-6-23(35)13-27(25)36)31-30(26)41(33(43)37-32)24(17-45-31)16-38-10-8-34(9-11-38)18-44-19-34/h5-7,12-13,21-22,24H,1,8-11,14-19H2,2-4H3/t21-,22+,24-/m0/s1
• InChIKey: AZWRVZRQLAVUAL-ZDXQCDESSA-N
• XLogP: 5.02
• TPSA: 70.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.78
LogP ≤ 5	5.02
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)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The IUPAC name of (12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (CID 165062217) is (12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

What is the SMILES notation for (12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The canonical SMILES for (12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C)cc24)SC[C@@H]3CN2CCC3(CC2)COC3)C[C@@H]1C.

What is the InChIKey of (12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The InChIKey is AZWRVZRQLAVUAL-ZDXQCDESSA-N. The full InChI is InChI=1S/C34H39F2N5O3S/c1-5-28(42)40-21(3)14-39(15-22(40)4)32-26-12-20(2)29(25-7-6-23(35)13-27(25)36)31-30(26)41(33(43)37-32)24(17-45-31)16-38-10-8-34(9-11-38)18-44-19-34/h5-7,12-13,21-22,24H,1,8-11,14-19H2,2-4H3/t21-,22+,24-/m0/s1.

What are the key properties of (12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

(12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one has a molecular weight of 635.78 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is sourced from PubChem (CID 165062217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).