methyl N-[(12E,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate

C29H27ClFN7O4 — CID 71262966

IUPACmethyl N-[(12E,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1
InChIInChI=1S/C29H27ClFN7O4/c1-16-19(14-33-38(16)24-9-6-7-20(30)26(24)31)28(40)37-21-8-4-3-5-10-25(39)35-22-13-17(34-29(41)42-2)11-12-18(22)23-15-32-27(21)36-23/h3-4,6-7,9,11-15,21H,5,8,10H2,1-2H3,(H,32,36)(H,34,41)(H,35,39)(H,37,40)/b4-3+/t21-/m0/s1
InChIKeyOIALHYRBSSUHBZ-SHTLVRLNSA-N
MW592.03 g/mol
LogP5.69
Rot. Bonds4

About methyl N-[(12E,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate

methyl N-[(12E,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate (PubChem CID 71262966) has the molecular formula C29H27ClFN7O4 and a molecular weight of 592.03 g/mol. Its IUPAC name is methyl N-[(12E,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(12E,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
PubChem CID71262966
Molecular FormulaC29H27ClFN7O4
Molecular Weight592.03 g/mol
Exact Mass591.18
IUPAC Namemethyl N-[(12E,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1
InChIInChI=1S/C29H27ClFN7O4/c1-16-19(14-33-38(16)24-9-6-7-20(30)26(24)31)28(40)37-21-8-4-3-5-10-25(39)35-22-13-17(34-29(41)42-2)11-12-18(22)23-15-32-27(21)36-23/h3-4,6-7,9,11-15,21H,5,8,10H2,1-2H3,(H,32,36)(H,34,41)(H,35,39)(H,37,40)/b4-3+/t21-/m0/s1
InChIKeyOIALHYRBSSUHBZ-SHTLVRLNSA-N
XLogP5.69
TPSA143.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.03
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(12E,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(12E,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(12E,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate (CID 71262966) is methyl N-[(12E,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(12E,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(12E,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1.
What is the InChIKey of methyl N-[(12E,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?
The InChIKey is OIALHYRBSSUHBZ-SHTLVRLNSA-N. The full InChI is InChI=1S/C29H27ClFN7O4/c1-16-19(14-33-38(16)24-9-6-7-20(30)26(24)31)28(40)37-21-8-4-3-5-10-25(39)35-22-13-17(34-29(41)42-2)11-12-18(22)23-15-32-27(21)36-23/h3-4,6-7,9,11-15,21H,5,8,10H2,1-2H3,(H,32,36)(H,34,41)(H,35,39)(H,37,40)/b4-3+/t21-/m0/s1.
What are the key properties of methyl N-[(12E,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?
methyl N-[(12E,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate has a molecular weight of 592.03 g/mol, XLogP of 5.69, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(12E,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate is sourced from PubChem (CID 71262966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).