methyl N-[14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C32H27ClFN7O3 — CID 139268691

IUPACmethyl N-[14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)cn1)c1cccc-2c1
InChIInChI=1S/C32H27ClFN7O3/c1-44-32(43)37-22-10-11-24-20-6-4-5-19(15-20)23(7-2-3-8-29(42)38-27(24)16-22)26-13-9-21(17-35-26)30-28(41-18-36-39-40-41)14-12-25(33)31(30)34/h4-6,9-18,23H,2-3,7-8H2,1H3,(H,37,43)(H,38,42)
InChIKeyLWSVGTWSIPMVFX-UHFFFAOYSA-N
MW612.07 g/mol
LogP7.01
Rot. Bonds4

About methyl N-[14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

methyl N-[14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (PubChem CID 139268691) has the molecular formula C32H27ClFN7O3 and a molecular weight of 612.07 g/mol. Its IUPAC name is methyl N-[14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
PubChem CID139268691
Molecular FormulaC32H27ClFN7O3
Molecular Weight612.07 g/mol
Exact Mass611.18
IUPAC Namemethyl N-[14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)cn1)c1cccc-2c1
InChIInChI=1S/C32H27ClFN7O3/c1-44-32(43)37-22-10-11-24-20-6-4-5-19(15-20)23(7-2-3-8-29(42)38-27(24)16-22)26-13-9-21(17-35-26)30-28(41-18-36-39-40-41)14-12-25(33)31(30)34/h4-6,9-18,23H,2-3,7-8H2,1H3,(H,37,43)(H,38,42)
InChIKeyLWSVGTWSIPMVFX-UHFFFAOYSA-N
XLogP7.01
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.07
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl N-[14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 139268691) is methyl N-[14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)cn1)c1cccc-2c1.
What is the InChIKey of methyl N-[14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The InChIKey is LWSVGTWSIPMVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClFN7O3/c1-44-32(43)37-22-10-11-24-20-6-4-5-19(15-20)23(7-2-3-8-29(42)38-27(24)16-22)26-13-9-21(17-35-26)30-28(41-18-36-39-40-41)14-12-25(33)31(30)34/h4-6,9-18,23H,2-3,7-8H2,1H3,(H,37,43)(H,38,42).
What are the key properties of methyl N-[14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
methyl N-[14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate has a molecular weight of 612.07 g/mol, XLogP of 7.01, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is sourced from PubChem (CID 139268691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).