10-[2-(4-aminocyclohexyl)ethyl]-5-(1,3-benzothiazol-2-yl)-11-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide

C38H40FN5O3S — CID 142953861

About 10-[2-(4-aminocyclohexyl)ethyl]-5-(1,3-benzothiazol-2-yl)-11-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide

10-[2-(4-aminocyclohexyl)ethyl]-5-(1,3-benzothiazol-2-yl)-11-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-oxo-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 142953861) has the molecular formula C38H40FN5O3S and a molecular weight of 665.84 g/mol. Its IUPAC name is 10-[2-(4-aminocyclohexyl)ethyl]-5-(1,3-benzothiazol-2-yl)-11-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-oxo-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: 10-[2-(4-aminocyclohexyl)ethyl]-5-(1,3-benzothiazol-2-yl)-11-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-oxo-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: 142953861
• Molecular Formula: C38H40FN5O3S
• Molecular Weight: 665.84 g/mol
• Exact Mass: 665.28
• IUPAC Name: 10-[2-(4-aminocyclohexyl)ethyl]-5-(1,3-benzothiazol-2-yl)-11-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-oxo-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: CN1CCCC1CCNC(=O)c1cn2c3c(c(CCC4CCC(N)CC4)c(F)cc3c1=O)Oc1cc(-c3nc4ccccc4s3)ccc1-2
• InChI: InChI=1S/C38H40FN5O3S/c1-43-18-4-5-25(43)16-17-41-37(46)28-21-44-31-15-11-23(38-42-30-6-2-3-7-33(30)48-38)19-32(31)47-36-26(14-10-22-8-12-24(40)13-9-22)29(39)20-27(34(36)44)35(28)45/h2-3,6-7,11,15,19-22,24-25H,4-5,8-10,12-14,16-18,40H2,1H3,(H,41,46)
• InChIKey: AUPZUIZOOWCSKG-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.84
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 10-[2-(4-aminocyclohexyl)ethyl]-5-(1,3-benzothiazol-2-yl)-11-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-oxo-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 10-[2-(4-aminocyclohexyl)ethyl]-5-(1,3-benzothiazol-2-yl)-11-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-oxo-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 142953861) is 10-[2-(4-aminocyclohexyl)ethyl]-5-(1,3-benzothiazol-2-yl)-11-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-oxo-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 10-[2-(4-aminocyclohexyl)ethyl]-5-(1,3-benzothiazol-2-yl)-11-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-oxo-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 10-[2-(4-aminocyclohexyl)ethyl]-5-(1,3-benzothiazol-2-yl)-11-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-oxo-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 CN1CCCC1CCNC(=O)c1cn2c3c(c(CCC4CCC(N)CC4)c(F)cc3c1=O)Oc1cc(-c3nc4ccccc4s3)ccc1-2.

What is the InChIKey of 10-[2-(4-aminocyclohexyl)ethyl]-5-(1,3-benzothiazol-2-yl)-11-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-oxo-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 AUPZUIZOOWCSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40FN5O3S/c1-43-18-4-5-25(43)16-17-41-37(46)28-21-44-31-15-11-23(38-42-30-6-2-3-7-33(30)48-38)19-32(31)47-36-26(14-10-22-8-12-24(40)13-9-22)29(39)20-27(34(36)44)35(28)45/h2-3,6-7,11,15,19-22,24-25H,4-5,8-10,12-14,16-18,40H2,1H3,(H,41,46).

What are the key properties of 10-[2-(4-aminocyclohexyl)ethyl]-5-(1,3-benzothiazol-2-yl)-11-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide?

10-[2-(4-aminocyclohexyl)ethyl]-5-(1,3-benzothiazol-2-yl)-11-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-oxo-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 665.84 g/mol, XLogP of 7.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-(4-aminocyclohexyl)ethyl]-5-(1,3-benzothiazol-2-yl)-11-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-oxo-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 142953861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).