5-chloro-11-fluoro-10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide

C34H35ClFN5O4 — CID 59751741

About 5-chloro-11-fluoro-10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide

5-chloro-11-fluoro-10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide (PubChem CID 59751741) has the molecular formula C34H35ClFN5O4 and a molecular weight of 632.14 g/mol. Its IUPAC name is 5-chloro-11-fluoro-10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-11-fluoro-10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
• PubChem CID: 59751741
• Molecular Formula: C34H35ClFN5O4
• Molecular Weight: 632.14 g/mol
• Exact Mass: 631.24
• IUPAC Name: 5-chloro-11-fluoro-10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
• SMILES: COc1ccc(CN2CCN(c3c(F)cc4c(=O)c(C(=O)NCCN5CCCC5)cn5c4c3Oc3cc(Cl)ccc3-5)CC2)cc1
• InChI: InChI=1S/C34H35ClFN5O4/c1-44-24-7-4-22(5-8-24)20-39-14-16-40(17-15-39)31-27(36)19-25-30-33(31)45-29-18-23(35)6-9-28(29)41(30)21-26(32(25)42)34(43)37-10-13-38-11-2-3-12-38/h4-9,18-19,21H,2-3,10-17,20H2,1H3,(H,37,43)
• InChIKey: BZHZMQMYDJXRML-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 79.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.14
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-11-fluoro-10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide?

The IUPAC name of 5-chloro-11-fluoro-10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide (CID 59751741) is 5-chloro-11-fluoro-10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide.

What is the SMILES notation for 5-chloro-11-fluoro-10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide?

The canonical SMILES for 5-chloro-11-fluoro-10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide is COc1ccc(CN2CCN(c3c(F)cc4c(=O)c(C(=O)NCCN5CCCC5)cn5c4c3Oc3cc(Cl)ccc3-5)CC2)cc1.

What is the InChIKey of 5-chloro-11-fluoro-10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide?

The InChIKey is BZHZMQMYDJXRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClFN5O4/c1-44-24-7-4-22(5-8-24)20-39-14-16-40(17-15-39)31-27(36)19-25-30-33(31)45-29-18-23(35)6-9-28(29)41(30)21-26(32(25)42)34(43)37-10-13-38-11-2-3-12-38/h4-9,18-19,21H,2-3,10-17,20H2,1H3,(H,37,43).

What are the key properties of 5-chloro-11-fluoro-10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide?

5-chloro-11-fluoro-10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide has a molecular weight of 632.14 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-11-fluoro-10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide is sourced from PubChem (CID 59751741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).