7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(4-methylpiperazin-1-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaen-2-one

C33H37ClF2N6O3 — CID 167020911

About 7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(4-methylpiperazin-1-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaen-2-one

7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(4-methylpiperazin-1-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaen-2-one (PubChem CID 167020911) has the molecular formula C33H37ClF2N6O3 and a molecular weight of 639.15 g/mol. Its IUPAC name is 7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(4-methylpiperazin-1-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaen-2-one.

Molecular Properties

• Compound Name: 7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(4-methylpiperazin-1-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaen-2-one
• PubChem CID: 167020911
• Molecular Formula: C33H37ClF2N6O3
• Molecular Weight: 639.15 g/mol
• Exact Mass: 638.26
• IUPAC Name: 7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(4-methylpiperazin-1-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaen-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OC=C3CCCN2CCN(C)CC2)C[C@H]1C
• InChI: InChI=1S/C33H37ClF2N6O3/c1-5-28(43)40-17-21(3)41(18-20(40)2)32-25-16-26(34)29(24-9-8-22(35)15-27(24)36)31-30(25)42(33(44)37-32)23(19-45-31)7-6-10-39-13-11-38(4)12-14-39/h5,8-9,15-16,19-21H,1,6-7,10-14,17-18H2,2-4H3/t20-,21+/m1/s1
• InChIKey: PFLDGLNUDAUTHQ-RTWAWAEBSA-N
• XLogP: 4.83
• TPSA: 74.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.15
LogP ≤ 5	4.83
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 7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(4-methylpiperazin-1-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaen-2-one?

The IUPAC name of 7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(4-methylpiperazin-1-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaen-2-one (CID 167020911) is 7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(4-methylpiperazin-1-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaen-2-one.

What is the SMILES notation for 7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(4-methylpiperazin-1-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaen-2-one?

The canonical SMILES for 7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(4-methylpiperazin-1-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaen-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OC=C3CCCN2CCN(C)CC2)C[C@H]1C.

What is the InChIKey of 7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(4-methylpiperazin-1-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaen-2-one?

The InChIKey is PFLDGLNUDAUTHQ-RTWAWAEBSA-N. The full InChI is InChI=1S/C33H37ClF2N6O3/c1-5-28(43)40-17-21(3)41(18-20(40)2)32-25-16-26(34)29(24-9-8-22(35)15-27(24)36)31-30(25)42(33(44)37-32)23(19-45-31)7-6-10-39-13-11-38(4)12-14-39/h5,8-9,15-16,19-21H,1,6-7,10-14,17-18H2,2-4H3/t20-,21+/m1/s1.

What are the key properties of 7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(4-methylpiperazin-1-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaen-2-one?

7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(4-methylpiperazin-1-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaen-2-one has a molecular weight of 639.15 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-(4-methylpiperazin-1-yl)propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13),11-pentaen-2-one is sourced from PubChem (CID 167020911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).