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

C31H34ClF2N5O3 — CID 156519795

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

12-[3-(azetidin-1-yl)propyl]-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156519795) has the molecular formula C31H34ClF2N5O3 and a molecular weight of 598.09 g/mol. Its IUPAC name is 12-[3-(azetidin-1-yl)propyl]-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

• Compound Name: 12-[3-(azetidin-1-yl)propyl]-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 156519795
• Molecular Formula: C31H34ClF2N5O3
• Molecular Weight: 598.09 g/mol
• Exact Mass: 597.23
• IUPAC Name: 12-[3-(azetidin-1-yl)propyl]-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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)OCC3CCCN2CCC2)C[C@H]1C
• InChI: InChI=1S/C31H34ClF2N5O3/c1-4-26(40)37-15-19(3)38(16-18(37)2)30-23-14-24(32)27(22-9-8-20(33)13-25(22)34)29-28(23)39(31(41)35-30)21(17-42-29)7-5-10-36-11-6-12-36/h4,8-9,13-14,18-19,21H,1,5-7,10-12,15-17H2,2-3H3/t18-,19+,21?/m1/s1
• InChIKey: FLXFWLQGTACLBO-QSJYAPKHSA-N
• XLogP: 5.03
• TPSA: 70.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.09
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 12-[3-(azetidin-1-yl)propyl]-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156519795) is 12-[3-(azetidin-1-yl)propyl]-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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 12-[3-(azetidin-1-yl)propyl]-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The canonical SMILES for 12-[3-(azetidin-1-yl)propyl]-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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)OCC3CCCN2CCC2)C[C@H]1C.

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

The InChIKey is FLXFWLQGTACLBO-QSJYAPKHSA-N. The full InChI is InChI=1S/C31H34ClF2N5O3/c1-4-26(40)37-15-19(3)38(16-18(37)2)30-23-14-24(32)27(22-9-8-20(33)13-25(22)34)29-28(23)39(31(41)35-30)21(17-42-29)7-5-10-36-11-6-12-36/h4,8-9,13-14,18-19,21H,1,5-7,10-12,15-17H2,2-3H3/t18-,19+,21?/m1/s1.

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

12-[3-(azetidin-1-yl)propyl]-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 598.09 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(azetidin-1-yl)propyl]-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 156519795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).