methyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C30H29ClFN7O4 — CID 78056904

IUPACmethyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCCC1CCCC(NC(=O)c2cn(-c3cccc(Cl)c3F)nn2)c2cc(ccn2)-c2ccc(NC(=O)OC)cc2NC1=O
InChIInChI=1S/C30H29ClFN7O4/c1-3-17-6-4-8-22(35-29(41)25-16-39(38-37-25)26-9-5-7-21(31)27(26)32)24-14-18(12-13-33-24)20-11-10-19(34-30(42)43-2)15-23(20)36-28(17)40/h5,7,9-17,22H,3-4,6,8H2,1-2H3,(H,34,42)(H,35,41)(H,36,40)
InChIKeyAHYDEPGVIWGIJJ-UHFFFAOYSA-N
MW606.06 g/mol
LogP5.92
Rot. Bonds5

About methyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-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-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-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 78056904) has the molecular formula C30H29ClFN7O4 and a molecular weight of 606.06 g/mol. Its IUPAC name is methyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-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-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
PubChem CID78056904
Molecular FormulaC30H29ClFN7O4
Molecular Weight606.06 g/mol
Exact Mass605.20
IUPAC Namemethyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCCC1CCCC(NC(=O)c2cn(-c3cccc(Cl)c3F)nn2)c2cc(ccn2)-c2ccc(NC(=O)OC)cc2NC1=O
InChIInChI=1S/C30H29ClFN7O4/c1-3-17-6-4-8-22(35-29(41)25-16-39(38-37-25)26-9-5-7-21(31)27(26)32)24-14-18(12-13-33-24)20-11-10-19(34-30(42)43-2)15-23(20)36-28(17)40/h5,7,9-17,22H,3-4,6,8H2,1-2H3,(H,34,42)(H,35,41)(H,36,40)
InChIKeyAHYDEPGVIWGIJJ-UHFFFAOYSA-N
XLogP5.92
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.06
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-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-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-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-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 78056904) is methyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-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-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-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-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is CCC1CCCC(NC(=O)c2cn(-c3cccc(Cl)c3F)nn2)c2cc(ccn2)-c2ccc(NC(=O)OC)cc2NC1=O.
What is the InChIKey of methyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-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 AHYDEPGVIWGIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN7O4/c1-3-17-6-4-8-22(35-29(41)25-16-39(38-37-25)26-9-5-7-21(31)27(26)32)24-14-18(12-13-33-24)20-11-10-19(34-30(42)43-2)15-23(20)36-28(17)40/h5,7,9-17,22H,3-4,6,8H2,1-2H3,(H,34,42)(H,35,41)(H,36,40).
What are the key properties of methyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-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-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-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 606.06 g/mol, XLogP of 5.92, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-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 78056904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).