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)NC1=CC2=C(C=C1)C3=C(NC(=N3)C(CCCCC=N2)NC(=O)C=CC4=C(C=CC(=C4)Cl)N5C=NN=N5)F
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)
InChIKeyBXQYZMHEMDGLKZ-UHFFFAOYSA-N
MW578.00 g/mol
LogP3.20
Rot. Bonds6

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 578.00 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 Weight578.00 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)NC1=CC2=C(C=C1)C3=C(NC(=N3)C(CCCCC=N2)NC(=O)C=CC4=C(C=CC(=C4)Cl)N5C=NN=N5)F
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)
InChIKeyBXQYZMHEMDGLKZ-UHFFFAOYSA-N
XLogP3.20
TPSA152.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity961

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.00
LogP ≤ 53.20
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)NC1=CC2=C(C=C1)C3=C(NC(=N3)C(CCCCC=N2)NC(=O)C=CC4=C(C=CC(=C4)Cl)N5C=NN=N5)F.
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-UHFFFAOYSA-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).
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 578.00 g/mol, XLogP of 3.20, 6 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).