methyl N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C31H26ClFN8O3 — CID 139268727

IUPACmethyl N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[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(-c3cc(Cl)ccc3-n3cnnn3)cn1)c1cc-2c(F)cn1
InChIInChI=1S/C31H26ClFN8O3/c1-44-31(43)37-20-8-9-21-24-14-27(35-16-25(24)33)22(4-2-3-5-30(42)38-28(21)13-20)26-10-6-18(15-34-26)23-12-19(32)7-11-29(23)41-17-36-39-40-41/h6-17,22H,2-5H2,1H3,(H,37,43)(H,38,42)
InChIKeyMDHOLYLQXDWVOL-UHFFFAOYSA-N
MW613.05 g/mol
LogP6.40
Rot. Bonds4

About methyl N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

methyl N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (PubChem CID 139268727) 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]-18-fluoro-9-oxo-8,16-diazatricyclo[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-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
PubChem CID139268727
Molecular FormulaC31H26ClFN8O3
Molecular Weight613.05 g/mol
Exact Mass612.18
IUPAC Namemethyl N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[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(-c3cc(Cl)ccc3-n3cnnn3)cn1)c1cc-2c(F)cn1
InChIInChI=1S/C31H26ClFN8O3/c1-44-31(43)37-20-8-9-21-24-14-27(35-16-25(24)33)22(4-2-3-5-30(42)38-28(21)13-20)26-10-6-18(15-34-26)23-12-19(32)7-11-29(23)41-17-36-39-40-41/h6-17,22H,2-5H2,1H3,(H,37,43)(H,38,42)
InChIKeyMDHOLYLQXDWVOL-UHFFFAOYSA-N
XLogP6.40
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.05
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[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-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[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-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 139268727) is methyl N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[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-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[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-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[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(-c3cc(Cl)ccc3-n3cnnn3)cn1)c1cc-2c(F)cn1.
What is the InChIKey of methyl N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The InChIKey is MDHOLYLQXDWVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN8O3/c1-44-31(43)37-20-8-9-21-24-14-27(35-16-25(24)33)22(4-2-3-5-30(42)38-28(21)13-20)26-10-6-18(15-34-26)23-12-19(32)7-11-29(23)41-17-36-39-40-41/h6-17,22H,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]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
methyl N-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-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]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is sourced from PubChem (CID 139268727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).