methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate

C30H31ClFN5O4 — CID 90060389

IUPACmethyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3cccc(Cl)c3F)=CC1=O)c1nc-2c(C)[nH]1
InChIInChI=1S/C30H31ClFN5O4/c1-16-6-4-9-24(37-13-12-18(14-25(37)38)20-7-5-8-22(31)26(20)32)28-33-17(2)27(36-28)21-11-10-19(34-30(40)41-3)15-23(21)35-29(16)39/h5,7-8,10-11,14-16,24H,4,6,9,12-13H2,1-3H3,(H,33,36)(H,34,40)(H,35,39)/t16-,24+/m1/s1
InChIKeyWAOCKKDDKYQOKO-GYCJOSAFSA-N
MW580.06 g/mol
LogP6.47
Rot. Bonds3

About methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate

methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (PubChem CID 90060389) has the molecular formula C30H31ClFN5O4 and a molecular weight of 580.06 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
PubChem CID90060389
Molecular FormulaC30H31ClFN5O4
Molecular Weight580.06 g/mol
Exact Mass579.20
IUPAC Namemethyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3cccc(Cl)c3F)=CC1=O)c1nc-2c(C)[nH]1
InChIInChI=1S/C30H31ClFN5O4/c1-16-6-4-9-24(37-13-12-18(14-25(37)38)20-7-5-8-22(31)26(20)32)28-33-17(2)27(36-28)21-11-10-19(34-30(40)41-3)15-23(21)35-29(16)39/h5,7-8,10-11,14-16,24H,4,6,9,12-13H2,1-3H3,(H,33,36)(H,34,40)(H,35,39)/t16-,24+/m1/s1
InChIKeyWAOCKKDDKYQOKO-GYCJOSAFSA-N
XLogP6.47
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.06
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-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-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
The IUPAC name of methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (CID 90060389) is methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3cccc(Cl)c3F)=CC1=O)c1nc-2c(C)[nH]1.
What is the InChIKey of methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
The InChIKey is WAOCKKDDKYQOKO-GYCJOSAFSA-N. The full InChI is InChI=1S/C30H31ClFN5O4/c1-16-6-4-9-24(37-13-12-18(14-25(37)38)20-7-5-8-22(31)26(20)32)28-33-17(2)27(36-28)21-11-10-19(34-30(40)41-3)15-23(21)35-29(16)39/h5,7-8,10-11,14-16,24H,4,6,9,12-13H2,1-3H3,(H,33,36)(H,34,40)(H,35,39)/t16-,24+/m1/s1.
What are the key properties of methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate has a molecular weight of 580.06 g/mol, XLogP of 6.47, 3 rotatable bonds, 3 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-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate is sourced from PubChem (CID 90060389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).