methyl N-[(10S,14S)-14-[[1-(2-fluoro-3-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate

C30H31FN8O4 — CID 144528111

IUPACmethyl N-[(10S,14S)-14-[[1-(2-fluoro-3-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)CCC[C@H](NC(=O)c1nnn(-c3cccc(C)c3F)c1C)c1cnnc-2c1
InChIInChI=1S/C30H31FN8O4/c1-16-7-6-10-25(26(16)31)39-18(3)27(37-38-39)29(41)34-22-9-5-8-17(2)28(40)35-23-14-20(33-30(42)43-4)11-12-21(23)24-13-19(22)15-32-36-24/h6-7,10-15,17,22H,5,8-9H2,1-4H3,(H,33,42)(H,34,41)(H,35,40)/t17-,22-/m0/s1
InChIKeySQFDJWFFUBMTDL-JTSKRJEESA-N
MW586.63 g/mol
LogP4.89
Rot. Bonds4

About methyl N-[(10S,14S)-14-[[1-(2-fluoro-3-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate

methyl N-[(10S,14S)-14-[[1-(2-fluoro-3-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate (PubChem CID 144528111) has the molecular formula C30H31FN8O4 and a molecular weight of 586.63 g/mol. Its IUPAC name is methyl N-[(10S,14S)-14-[[1-(2-fluoro-3-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(10S,14S)-14-[[1-(2-fluoro-3-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
PubChem CID144528111
Molecular FormulaC30H31FN8O4
Molecular Weight586.63 g/mol
Exact Mass586.25
IUPAC Namemethyl N-[(10S,14S)-14-[[1-(2-fluoro-3-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)CCC[C@H](NC(=O)c1nnn(-c3cccc(C)c3F)c1C)c1cnnc-2c1
InChIInChI=1S/C30H31FN8O4/c1-16-7-6-10-25(26(16)31)39-18(3)27(37-38-39)29(41)34-22-9-5-8-17(2)28(40)35-23-14-20(33-30(42)43-4)11-12-21(23)24-13-19(22)15-32-36-24/h6-7,10-15,17,22H,5,8-9H2,1-4H3,(H,33,42)(H,34,41)(H,35,40)/t17-,22-/m0/s1
InChIKeySQFDJWFFUBMTDL-JTSKRJEESA-N
XLogP4.89
TPSA153.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.63
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[(10S,14S)-14-[[1-(2-fluoro-3-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(10S,14S)-14-[[1-(2-fluoro-3-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(10S,14S)-14-[[1-(2-fluoro-3-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate (CID 144528111) is methyl N-[(10S,14S)-14-[[1-(2-fluoro-3-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(10S,14S)-14-[[1-(2-fluoro-3-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(10S,14S)-14-[[1-(2-fluoro-3-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)CCC[C@H](NC(=O)c1nnn(-c3cccc(C)c3F)c1C)c1cnnc-2c1.
What is the InChIKey of methyl N-[(10S,14S)-14-[[1-(2-fluoro-3-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?
The InChIKey is SQFDJWFFUBMTDL-JTSKRJEESA-N. The full InChI is InChI=1S/C30H31FN8O4/c1-16-7-6-10-25(26(16)31)39-18(3)27(37-38-39)29(41)34-22-9-5-8-17(2)28(40)35-23-14-20(33-30(42)43-4)11-12-21(23)24-13-19(22)15-32-36-24/h6-7,10-15,17,22H,5,8-9H2,1-4H3,(H,33,42)(H,34,41)(H,35,40)/t17-,22-/m0/s1.
What are the key properties of methyl N-[(10S,14S)-14-[[1-(2-fluoro-3-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?
methyl N-[(10S,14S)-14-[[1-(2-fluoro-3-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate has a molecular weight of 586.63 g/mol, XLogP of 4.89, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(10S,14S)-14-[[1-(2-fluoro-3-methylphenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate is sourced from PubChem (CID 144528111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).