methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,8,15(18)-hexaen-5-yl]carbamate

C27H25ClFN9O3 — CID 77408229

IUPACmethyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,8,15(18)-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)/N=C/CCCCC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c(F)[nH]1
InChIInChI=1S/C27H25ClFN9O3/c1-41-27(40)32-18-8-9-19-21(14-18)30-12-4-2-3-5-20(26-34-24(19)25(29)35-26)33-23(39)11-6-16-13-17(28)7-10-22(16)38-15-31-36-37-38/h6-15,20H,2-5H2,1H3,(H,32,40)(H,33,39)(H,34,35)/b11-6?,30-12+
InChIKeyBXQYZMHEMDGLKZ-ZAZOKIHRSA-N
MW578.01 g/mol
LogP5.17
Rot. Bonds5

About methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,8,15(18)-hexaen-5-yl]carbamate

methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,8,15(18)-hexaen-5-yl]carbamate (PubChem CID 77408229) has the molecular formula C27H25ClFN9O3 and a molecular weight of 578.01 g/mol. Its IUPAC name is methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,8,15(18)-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,8,15(18)-hexaen-5-yl]carbamate
PubChem CID77408229
Molecular FormulaC27H25ClFN9O3
Molecular Weight578.01 g/mol
Exact Mass577.18
IUPAC Namemethyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,8,15(18)-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)/N=C/CCCCC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c(F)[nH]1
InChIInChI=1S/C27H25ClFN9O3/c1-41-27(40)32-18-8-9-19-21(14-18)30-12-4-2-3-5-20(26-34-24(19)25(29)35-26)33-23(39)11-6-16-13-17(28)7-10-22(16)38-15-31-36-37-38/h6-15,20H,2-5H2,1H3,(H,32,40)(H,33,39)(H,34,35)/b11-6?,30-12+
InChIKeyBXQYZMHEMDGLKZ-ZAZOKIHRSA-N
XLogP5.17
TPSA152.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.01
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,8,15(18)-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,8,15(18)-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,8,15(18)-hexaen-5-yl]carbamate (CID 77408229) is methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,8,15(18)-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,8,15(18)-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,8,15(18)-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)/N=C/CCCCC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c(F)[nH]1.
What is the InChIKey of methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,8,15(18)-hexaen-5-yl]carbamate?
The InChIKey is BXQYZMHEMDGLKZ-ZAZOKIHRSA-N. The full InChI is InChI=1S/C27H25ClFN9O3/c1-41-27(40)32-18-8-9-19-21(14-18)30-12-4-2-3-5-20(26-34-24(19)25(29)35-26)33-23(39)11-6-16-13-17(28)7-10-22(16)38-15-31-36-37-38/h6-15,20H,2-5H2,1H3,(H,32,40)(H,33,39)(H,34,35)/b11-6?,30-12+.
What are the key properties of methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,8,15(18)-hexaen-5-yl]carbamate?
methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,8,15(18)-hexaen-5-yl]carbamate has a molecular weight of 578.01 g/mol, XLogP of 5.17, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,8,15(18)-hexaen-5-yl]carbamate is sourced from PubChem (CID 77408229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).