1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide

C29H30ClFN8O3 — CID 118600217

IUPAC1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide
SMILESC=C(Nc1ccc2c(c1)NC(=O)C[C@H](C)CCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3F)nn1)c1ncc-2[nH]1)OC
InChIInChI=1S/C29H30ClFN8O3/c1-16-6-4-8-21(36-29(41)24-15-39(38-37-24)25-9-5-7-20(30)27(25)31)28-32-14-23(35-28)19-11-10-18(33-17(2)42-3)13-22(19)34-26(40)12-16/h5,7,9-11,13-16,21,33H,2,4,6,8,12H2,1,3H3,(H,32,35)(H,34,40)(H,36,41)/t16-,21+/m1/s1
InChIKeyMNHDVLYJKOKCGB-IERDGZPVSA-N
MW593.06 g/mol
LogP5.60
Rot. Bonds6

About 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide

1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide (PubChem CID 118600217) has the molecular formula C29H30ClFN8O3 and a molecular weight of 593.06 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide
PubChem CID118600217
Molecular FormulaC29H30ClFN8O3
Molecular Weight593.06 g/mol
Exact Mass592.21
IUPAC Name1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide
SMILESC=C(Nc1ccc2c(c1)NC(=O)C[C@H](C)CCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3F)nn1)c1ncc-2[nH]1)OC
InChIInChI=1S/C29H30ClFN8O3/c1-16-6-4-8-21(36-29(41)24-15-39(38-37-24)25-9-5-7-20(30)27(25)31)28-32-14-23(35-28)19-11-10-18(33-17(2)42-3)13-22(19)34-26(40)12-16/h5,7,9-11,13-16,21,33H,2,4,6,8,12H2,1,3H3,(H,32,35)(H,34,40)(H,36,41)/t16-,21+/m1/s1
InChIKeyMNHDVLYJKOKCGB-IERDGZPVSA-N
XLogP5.60
TPSA138.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.06
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide with MolForge

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Related Compounds

methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate
CID 148732301
methyl N-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 71262969
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
methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-2,3-dioxopiperazin-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 71260464
methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
CID 66745146
methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 71509196
methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 71262979
methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 123513516
methyl N-[(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 118153114
methyl N-[14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-16-fluoro-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 78056981
methyl N-[14-[4-(3,6-dichloro-2-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 78055911
methyl N-[14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
CID 78056930

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide (CID 118600217) is 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide is C=C(Nc1ccc2c(c1)NC(=O)C[C@H](C)CCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3F)nn1)c1ncc-2[nH]1)OC.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide?
The InChIKey is MNHDVLYJKOKCGB-IERDGZPVSA-N. The full InChI is InChI=1S/C29H30ClFN8O3/c1-16-6-4-8-21(36-29(41)24-15-39(38-37-24)25-9-5-7-20(30)27(25)31)28-32-14-23(35-28)19-11-10-18(33-17(2)42-3)13-22(19)34-26(40)12-16/h5,7,9-11,13-16,21,33H,2,4,6,8,12H2,1,3H3,(H,32,35)(H,34,40)(H,36,41)/t16-,21+/m1/s1.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide?
1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide has a molecular weight of 593.06 g/mol, XLogP of 5.60, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide is sourced from PubChem (CID 118600217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).