methyl N-[(10R,14S)-14-[4-(4-chloro-3-fluoro-2-pyridinyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-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

C31H31ClFN5O5 — CID 73052988

IUPACmethyl N-[(10R,14S)-14-[4-(4-chloro-3-fluoro-2-pyridinyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-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](N1CCC(c3nccc(Cl)c3F)=CC1=O)c1cc-2cc(OC)n1
InChIInChI=1S/C31H31ClFN5O5/c1-17-5-4-6-25(38-12-10-18(15-27(38)39)29-28(33)22(32)9-11-34-29)24-13-19(14-26(36-24)42-2)21-8-7-20(35-31(41)43-3)16-23(21)37-30(17)40/h7-9,11,13-17,25H,4-6,10,12H2,1-3H3,(H,35,41)(H,37,40)/t17-,25+/m1/s1
InChIKeyIEVMGHWIRRVDRB-NSYGIPOTSA-N
MW608.07 g/mol
LogP6.24
Rot. Bonds4

About methyl N-[(10R,14S)-14-[4-(4-chloro-3-fluoro-2-pyridinyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-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-(4-chloro-3-fluoro-2-pyridinyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-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 73052988) has the molecular formula C31H31ClFN5O5 and a molecular weight of 608.07 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[4-(4-chloro-3-fluoro-2-pyridinyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-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-(4-chloro-3-fluoro-2-pyridinyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-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 CID73052988
Molecular FormulaC31H31ClFN5O5
Molecular Weight608.07 g/mol
Exact Mass607.20
IUPAC Namemethyl N-[(10R,14S)-14-[4-(4-chloro-3-fluoro-2-pyridinyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-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](N1CCC(c3nccc(Cl)c3F)=CC1=O)c1cc-2cc(OC)n1
InChIInChI=1S/C31H31ClFN5O5/c1-17-5-4-6-25(38-12-10-18(15-27(38)39)29-28(33)22(32)9-11-34-29)24-13-19(14-26(36-24)42-2)21-8-7-20(35-31(41)43-3)16-23(21)37-30(17)40/h7-9,11,13-17,25H,4-6,10,12H2,1-3H3,(H,35,41)(H,37,40)/t17-,25+/m1/s1
InChIKeyIEVMGHWIRRVDRB-NSYGIPOTSA-N
XLogP6.24
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.07
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-[(10R,14S)-14-[4-(4-chloro-3-fluoro-2-pyridinyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-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-(4-chloro-3-fluoro-2-pyridinyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-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-(4-chloro-3-fluoro-2-pyridinyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-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 73052988) is methyl N-[(10R,14S)-14-[4-(4-chloro-3-fluoro-2-pyridinyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-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-(4-chloro-3-fluoro-2-pyridinyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-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-(4-chloro-3-fluoro-2-pyridinyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-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](N1CCC(c3nccc(Cl)c3F)=CC1=O)c1cc-2cc(OC)n1.
What is the InChIKey of methyl N-[(10R,14S)-14-[4-(4-chloro-3-fluoro-2-pyridinyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-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 IEVMGHWIRRVDRB-NSYGIPOTSA-N. The full InChI is InChI=1S/C31H31ClFN5O5/c1-17-5-4-6-25(38-12-10-18(15-27(38)39)29-28(33)22(32)9-11-34-29)24-13-19(14-26(36-24)42-2)21-8-7-20(35-31(41)43-3)16-23(21)37-30(17)40/h7-9,11,13-17,25H,4-6,10,12H2,1-3H3,(H,35,41)(H,37,40)/t17-,25+/m1/s1.
What are the key properties of methyl N-[(10R,14S)-14-[4-(4-chloro-3-fluoro-2-pyridinyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-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-(4-chloro-3-fluoro-2-pyridinyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-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 608.07 g/mol, XLogP of 6.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(10R,14S)-14-[4-(4-chloro-3-fluoro-2-pyridinyl)-6-oxo-2,3-dihydropyridin-1-yl]-17-methoxy-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 73052988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).