methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-11-hydroxy-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

C31H30ClFN6O5 — CID 71263001

IUPACmethyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-11-hydroxy-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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)C(O)CC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1
InChIInChI=1S/C31H30ClFN6O5/c1-16-27(40)10-9-23(37-30(42)21-15-35-39(17(21)2)26-6-4-5-22(32)28(26)33)25-13-18(11-12-34-25)20-8-7-19(36-31(43)44-3)14-24(20)38-29(16)41/h4-8,11-16,23,27,40H,9-10H2,1-3H3,(H,36,43)(H,37,42)(H,38,41)/t16-,23+,27?/m1/s1
InChIKeyNWNYHDPDGRPTHC-PPLAPNIOSA-N
MW621.07 g/mol
LogP5.41
Rot. Bonds4

About methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-11-hydroxy-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

methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-11-hydroxy-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 (PubChem CID 71263001) has the molecular formula C31H30ClFN6O5 and a molecular weight of 621.07 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-11-hydroxy-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.

Molecular Properties

Compound Namemethyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-11-hydroxy-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
PubChem CID71263001
Molecular FormulaC31H30ClFN6O5
Molecular Weight621.07 g/mol
Exact Mass620.20
IUPAC Namemethyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-11-hydroxy-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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)C(O)CC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1
InChIInChI=1S/C31H30ClFN6O5/c1-16-27(40)10-9-23(37-30(42)21-15-35-39(17(21)2)26-6-4-5-22(32)28(26)33)25-13-18(11-12-34-25)20-8-7-19(36-31(43)44-3)14-24(20)38-29(16)41/h4-8,11-16,23,27,40H,9-10H2,1-3H3,(H,36,43)(H,37,42)(H,38,41)/t16-,23+,27?/m1/s1
InChIKeyNWNYHDPDGRPTHC-PPLAPNIOSA-N
XLogP5.41
TPSA147.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.07
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-11-hydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-11-hydroxy-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?
The IUPAC name of methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-11-hydroxy-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 71263001) is methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-11-hydroxy-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.
What is the SMILES notation for methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-11-hydroxy-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?
The canonical SMILES for methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-11-hydroxy-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 is COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)C(O)CC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1.
What is the InChIKey of methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-11-hydroxy-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?
The InChIKey is NWNYHDPDGRPTHC-PPLAPNIOSA-N. The full InChI is InChI=1S/C31H30ClFN6O5/c1-16-27(40)10-9-23(37-30(42)21-15-35-39(17(21)2)26-6-4-5-22(32)28(26)33)25-13-18(11-12-34-25)20-8-7-19(36-31(43)44-3)14-24(20)38-29(16)41/h4-8,11-16,23,27,40H,9-10H2,1-3H3,(H,36,43)(H,37,42)(H,38,41)/t16-,23+,27?/m1/s1.
What are the key properties of methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-11-hydroxy-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?
methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-11-hydroxy-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 has a molecular weight of 621.07 g/mol, XLogP of 5.41, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-11-hydroxy-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 is sourced from PubChem (CID 71263001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).