[(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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]carbamic acid

C30H27BrClFN4O4 — CID 122598109

IUPAC[(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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]carbamic acid
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(Br)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(NC(=O)O)cc2NC1=O
InChIInChI=1S/C30H27BrClFN4O4/c1-16-3-2-4-25(37-12-10-18(14-26(37)38)27-21(31)7-8-22(32)28(27)33)24-13-17(9-11-34-24)20-6-5-19(35-30(40)41)15-23(20)36-29(16)39/h5-9,11,13-16,25,35H,2-4,10,12H2,1H3,(H,36,39)(H,40,41)/t16-,25+/m1/s1
InChIKeyHSXQXHBMXLCHSE-CPJLOUKISA-N
MW641.93 g/mol
LogP7.51
Rot. Bonds3

About [(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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]carbamic acid

[(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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]carbamic acid (PubChem CID 122598109) has the molecular formula C30H27BrClFN4O4 and a molecular weight of 641.93 g/mol. Its IUPAC name is [(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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]carbamic acid.

Molecular Properties

Compound Name[(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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]carbamic acid
PubChem CID122598109
Molecular FormulaC30H27BrClFN4O4
Molecular Weight641.93 g/mol
Exact Mass640.09
IUPAC Name[(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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]carbamic acid
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(Br)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(NC(=O)O)cc2NC1=O
InChIInChI=1S/C30H27BrClFN4O4/c1-16-3-2-4-25(37-12-10-18(14-26(37)38)27-21(31)7-8-22(32)28(27)33)24-13-17(9-11-34-24)20-6-5-19(35-30(40)41)15-23(20)36-29(16)39/h5-9,11,13-16,25,35H,2-4,10,12H2,1H3,(H,36,39)(H,40,41)/t16-,25+/m1/s1
InChIKeyHSXQXHBMXLCHSE-CPJLOUKISA-N
XLogP7.51
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.93
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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]carbamic acid?
The IUPAC name of [(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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]carbamic acid (CID 122598109) is [(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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]carbamic acid.
What is the SMILES notation for [(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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]carbamic acid?
The canonical SMILES for [(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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]carbamic acid is C[C@@H]1CCC[C@H](N2CCC(c3c(Br)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(NC(=O)O)cc2NC1=O.
What is the InChIKey of [(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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]carbamic acid?
The InChIKey is HSXQXHBMXLCHSE-CPJLOUKISA-N. The full InChI is InChI=1S/C30H27BrClFN4O4/c1-16-3-2-4-25(37-12-10-18(14-26(37)38)27-21(31)7-8-22(32)28(27)33)24-13-17(9-11-34-24)20-6-5-19(35-30(40)41)15-23(20)36-29(16)39/h5-9,11,13-16,25,35H,2-4,10,12H2,1H3,(H,36,39)(H,40,41)/t16-,25+/m1/s1.
What are the key properties of [(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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]carbamic acid?
[(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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]carbamic acid has a molecular weight of 641.93 g/mol, XLogP of 7.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R,14S)-14-[4-(6-bromo-3-chloro-2-fluorophenyl)-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]carbamic acid is sourced from PubChem (CID 122598109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).