methyl N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate

C31H26ClFN8O3 — CID 139268723

About methyl N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate

methyl N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate (PubChem CID 139268723) has the molecular formula C31H26ClFN8O3 and a molecular weight of 613.05 g/mol. Its IUPAC name is methyl N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
• PubChem CID: 139268723
• Molecular Formula: C31H26ClFN8O3
• Molecular Weight: 613.05 g/mol
• Exact Mass: 612.18
• IUPAC Name: methyl N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3cc(Cl)ccc3-n3cnnn3)cn1)c1cc-2ncc1F
• InChI: InChI=1S/C31H26ClFN8O3/c1-44-31(43)37-20-8-9-22-27-14-24(25(33)16-35-27)21(4-2-3-5-30(42)38-28(22)13-20)26-10-6-18(15-34-26)23-12-19(32)7-11-29(23)41-17-36-39-40-41/h6-17,21H,2-5H2,1H3,(H,37,43)(H,38,42)
• InChIKey: ZKLCJRLCFGBSGA-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 136.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.05
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?

The IUPAC name of methyl N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate (CID 139268723) is methyl N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate.

What is the SMILES notation for methyl N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?

The canonical SMILES for methyl N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3cc(Cl)ccc3-n3cnnn3)cn1)c1cc-2ncc1F.

What is the InChIKey of methyl N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?

The InChIKey is ZKLCJRLCFGBSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN8O3/c1-44-31(43)37-20-8-9-22-27-14-24(25(33)16-35-27)21(4-2-3-5-30(42)38-28(22)13-20)26-10-6-18(15-34-26)23-12-19(32)7-11-29(23)41-17-36-39-40-41/h6-17,21H,2-5H2,1H3,(H,37,43)(H,38,42).

What are the key properties of methyl N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?

methyl N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate has a molecular weight of 613.05 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-16-fluoro-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate is sourced from PubChem (CID 139268723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).