methyl (10R,14S)-5-amino-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylate

C31H29ClF2N4O4 — CID 90060620

IUPACmethyl (10R,14S)-5-amino-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylate
SMILESCOC(=O)c1cc2c(cc1N)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1
InChIInChI=1S/C31H29ClF2N4O4/c1-16-4-3-5-26(38-11-9-18(13-27(38)39)28-22(33)7-6-21(32)29(28)34)25-12-17(8-10-36-25)19-14-20(31(41)42-2)23(35)15-24(19)37-30(16)40/h6-8,10,12-16,26H,3-5,9,11,35H2,1-2H3,(H,37,40)/t16-,26+/m1/s1
InChIKeyKZXNHUNTABHMLN-DXPJPUQTSA-N
MW595.05 g/mol
LogP6.16
Rot. Bonds3

About methyl (10R,14S)-5-amino-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylate

methyl (10R,14S)-5-amino-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylate (PubChem CID 90060620) has the molecular formula C31H29ClF2N4O4 and a molecular weight of 595.05 g/mol. Its IUPAC name is methyl (10R,14S)-5-amino-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylate.

Molecular Properties

Compound Namemethyl (10R,14S)-5-amino-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylate
PubChem CID90060620
Molecular FormulaC31H29ClF2N4O4
Molecular Weight595.05 g/mol
Exact Mass594.18
IUPAC Namemethyl (10R,14S)-5-amino-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylate
SMILESCOC(=O)c1cc2c(cc1N)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1
InChIInChI=1S/C31H29ClF2N4O4/c1-16-4-3-5-26(38-11-9-18(13-27(38)39)28-22(33)7-6-21(32)29(28)34)25-12-17(8-10-36-25)19-14-20(31(41)42-2)23(35)15-24(19)37-30(16)40/h6-8,10,12-16,26H,3-5,9,11,35H2,1-2H3,(H,37,40)/t16-,26+/m1/s1
InChIKeyKZXNHUNTABHMLN-DXPJPUQTSA-N
XLogP6.16
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.05
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (10R,14S)-5-amino-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (10R,14S)-5-amino-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylate?
The IUPAC name of methyl (10R,14S)-5-amino-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylate (CID 90060620) is methyl (10R,14S)-5-amino-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylate.
What is the SMILES notation for methyl (10R,14S)-5-amino-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylate?
The canonical SMILES for methyl (10R,14S)-5-amino-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylate is COC(=O)c1cc2c(cc1N)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1.
What is the InChIKey of methyl (10R,14S)-5-amino-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylate?
The InChIKey is KZXNHUNTABHMLN-DXPJPUQTSA-N. The full InChI is InChI=1S/C31H29ClF2N4O4/c1-16-4-3-5-26(38-11-9-18(13-27(38)39)28-22(33)7-6-21(32)29(28)34)25-12-17(8-10-36-25)19-14-20(31(41)42-2)23(35)15-24(19)37-30(16)40/h6-8,10,12-16,26H,3-5,9,11,35H2,1-2H3,(H,37,40)/t16-,26+/m1/s1.
What are the key properties of methyl (10R,14S)-5-amino-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylate?
methyl (10R,14S)-5-amino-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylate has a molecular weight of 595.05 g/mol, XLogP of 6.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10R,14S)-5-amino-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylate is sourced from PubChem (CID 90060620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).