methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-3-methyl-6-oxo-2,3-dihydropyridin-1-yl]-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

C32H31ClF2N4O4 — CID 90060513

IUPACmethyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-3-methyl-6-oxo-2,3-dihydropyridin-1-yl]-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)CCC[C@H](N1CC(C)C(c3c(F)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1
InChIInChI=1S/C32H31ClF2N4O4/c1-17-5-4-6-27(39-16-18(2)22(15-28(39)40)29-24(34)10-9-23(33)30(29)35)26-13-19(11-12-36-26)21-8-7-20(37-32(42)43-3)14-25(21)38-31(17)41/h7-15,17-18,27H,4-6,16H2,1-3H3,(H,37,42)(H,38,41)/t17-,18?,27+/m1/s1
InChIKeyNPKCSHLGQLVUNO-ILPYMAIGSA-N
MW609.07 g/mol
LogP7.22
Rot. Bonds3

About methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-3-methyl-6-oxo-2,3-dihydropyridin-1-yl]-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-[4-(3-chloro-2,6-difluorophenyl)-3-methyl-6-oxo-2,3-dihydropyridin-1-yl]-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 90060513) has the molecular formula C32H31ClF2N4O4 and a molecular weight of 609.07 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-3-methyl-6-oxo-2,3-dihydropyridin-1-yl]-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-[4-(3-chloro-2,6-difluorophenyl)-3-methyl-6-oxo-2,3-dihydropyridin-1-yl]-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 CID90060513
Molecular FormulaC32H31ClF2N4O4
Molecular Weight609.07 g/mol
Exact Mass608.20
IUPAC Namemethyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-3-methyl-6-oxo-2,3-dihydropyridin-1-yl]-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)CCC[C@H](N1CC(C)C(c3c(F)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1
InChIInChI=1S/C32H31ClF2N4O4/c1-17-5-4-6-27(39-16-18(2)22(15-28(39)40)29-24(34)10-9-23(33)30(29)35)26-13-19(11-12-36-26)21-8-7-20(37-32(42)43-3)14-25(21)38-31(17)41/h7-15,17-18,27H,4-6,16H2,1-3H3,(H,37,42)(H,38,41)/t17-,18?,27+/m1/s1
InChIKeyNPKCSHLGQLVUNO-ILPYMAIGSA-N
XLogP7.22
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.07
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-3-methyl-6-oxo-2,3-dihydropyridin-1-yl]-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-[4-(3-chloro-2,6-difluorophenyl)-3-methyl-6-oxo-2,3-dihydropyridin-1-yl]-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-[4-(3-chloro-2,6-difluorophenyl)-3-methyl-6-oxo-2,3-dihydropyridin-1-yl]-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 90060513) is methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-3-methyl-6-oxo-2,3-dihydropyridin-1-yl]-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-[4-(3-chloro-2,6-difluorophenyl)-3-methyl-6-oxo-2,3-dihydropyridin-1-yl]-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-[4-(3-chloro-2,6-difluorophenyl)-3-methyl-6-oxo-2,3-dihydropyridin-1-yl]-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)CCC[C@H](N1CC(C)C(c3c(F)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1.
What is the InChIKey of methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-3-methyl-6-oxo-2,3-dihydropyridin-1-yl]-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 NPKCSHLGQLVUNO-ILPYMAIGSA-N. The full InChI is InChI=1S/C32H31ClF2N4O4/c1-17-5-4-6-27(39-16-18(2)22(15-28(39)40)29-24(34)10-9-23(33)30(29)35)26-13-19(11-12-36-26)21-8-7-20(37-32(42)43-3)14-25(21)38-31(17)41/h7-15,17-18,27H,4-6,16H2,1-3H3,(H,37,42)(H,38,41)/t17-,18?,27+/m1/s1.
What are the key properties of methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-3-methyl-6-oxo-2,3-dihydropyridin-1-yl]-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-[4-(3-chloro-2,6-difluorophenyl)-3-methyl-6-oxo-2,3-dihydropyridin-1-yl]-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 609.07 g/mol, XLogP of 7.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-3-methyl-6-oxo-2,3-dihydropyridin-1-yl]-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 90060513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).