methyl N-[(11S,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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

C30H31ClFN7O4 — CID 71263012

IUPACmethyl N-[(11S,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C[C@@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1
InChIInChI=1S/C30H31ClFN7O4/c1-16-6-4-8-22(38-29(41)20-14-34-39(17(20)2)25-9-5-7-21(31)27(25)32)28-33-15-24(37-28)19-11-10-18(35-30(42)43-3)13-23(19)36-26(40)12-16/h5,7,9-11,13-16,22H,4,6,8,12H2,1-3H3,(H,33,37)(H,35,42)(H,36,40)(H,38,41)/t16-,22-/m0/s1
InChIKeyCUOGPWLIKKUUFQ-AOMKIAJQSA-N
MW608.07 g/mol
LogP6.16
Rot. Bonds4

About methyl N-[(11S,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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

methyl N-[(11S,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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 (PubChem CID 71263012) has the molecular formula C30H31ClFN7O4 and a molecular weight of 608.07 g/mol. Its IUPAC name is methyl N-[(11S,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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.

Molecular Properties

Compound Namemethyl N-[(11S,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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
PubChem CID71263012
Molecular FormulaC30H31ClFN7O4
Molecular Weight608.07 g/mol
Exact Mass607.21
IUPAC Namemethyl N-[(11S,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C[C@@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1
InChIInChI=1S/C30H31ClFN7O4/c1-16-6-4-8-22(38-29(41)20-14-34-39(17(20)2)25-9-5-7-21(31)27(25)32)28-33-15-24(37-28)19-11-10-18(35-30(42)43-3)13-23(19)36-26(40)12-16/h5,7,9-11,13-16,22H,4,6,8,12H2,1-3H3,(H,33,37)(H,35,42)(H,36,40)(H,38,41)/t16-,22-/m0/s1
InChIKeyCUOGPWLIKKUUFQ-AOMKIAJQSA-N
XLogP6.16
TPSA143.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.07
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(11S,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(11S,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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?
The IUPAC name of methyl N-[(11S,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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 71263012) is methyl N-[(11S,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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.
What is the SMILES notation for methyl N-[(11S,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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?
The canonical SMILES for methyl N-[(11S,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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 is COC(=O)Nc1ccc2c(c1)NC(=O)C[C@@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1.
What is the InChIKey of methyl N-[(11S,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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?
The InChIKey is CUOGPWLIKKUUFQ-AOMKIAJQSA-N. The full InChI is InChI=1S/C30H31ClFN7O4/c1-16-6-4-8-22(38-29(41)20-14-34-39(17(20)2)25-9-5-7-21(31)27(25)32)28-33-15-24(37-28)19-11-10-18(35-30(42)43-3)13-23(19)36-26(40)12-16/h5,7,9-11,13-16,22H,4,6,8,12H2,1-3H3,(H,33,37)(H,35,42)(H,36,40)(H,38,41)/t16-,22-/m0/s1.
What are the key properties of methyl N-[(11S,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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?
methyl N-[(11S,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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 has a molecular weight of 608.07 g/mol, XLogP of 6.16, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(11S,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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 is sourced from PubChem (CID 71263012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).