[(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]carbamic acid

C29H29ClFN5O4 — CID 126596911

IUPAC[(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]carbamic acid
SMILESCc1[nH]c2nc1-c1ccc(NC(=O)O)cc1NC(=O)[C@H](C)CCC[C@@H]2N1CCC(c2cccc(Cl)c2F)=CC1=O
InChIInChI=1S/C29H29ClFN5O4/c1-15-5-3-8-23(36-12-11-17(13-24(36)37)19-6-4-7-21(30)25(19)31)27-32-16(2)26(35-27)20-10-9-18(33-29(39)40)14-22(20)34-28(15)38/h4,6-7,9-10,13-15,23,33H,3,5,8,11-12H2,1-2H3,(H,32,35)(H,34,38)(H,39,40)/t15-,23+/m1/s1
InChIKeyKSVXLODWDBAGRU-CMJOXMDJSA-N
MW566.03 g/mol
LogP6.38
Rot. Bonds3

About [(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]carbamic acid

[(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]carbamic acid (PubChem CID 126596911) has the molecular formula C29H29ClFN5O4 and a molecular weight of 566.03 g/mol. Its IUPAC name is [(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]carbamic acid.

Molecular Properties

Compound Name[(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]carbamic acid
PubChem CID126596911
Molecular FormulaC29H29ClFN5O4
Molecular Weight566.03 g/mol
Exact Mass565.19
IUPAC Name[(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]carbamic acid
SMILESCc1[nH]c2nc1-c1ccc(NC(=O)O)cc1NC(=O)[C@H](C)CCC[C@@H]2N1CCC(c2cccc(Cl)c2F)=CC1=O
InChIInChI=1S/C29H29ClFN5O4/c1-15-5-3-8-23(36-12-11-17(13-24(36)37)19-6-4-7-21(30)25(19)31)27-32-16(2)26(35-27)20-10-9-18(33-29(39)40)14-22(20)34-28(15)38/h4,6-7,9-10,13-15,23,33H,3,5,8,11-12H2,1-2H3,(H,32,35)(H,34,38)(H,39,40)/t15-,23+/m1/s1
InChIKeyKSVXLODWDBAGRU-CMJOXMDJSA-N
XLogP6.38
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.03
LogP ≤ 56.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [(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]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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]carbamic acid?
The IUPAC name of [(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]carbamic acid (CID 126596911) is [(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]carbamic acid.
What is the SMILES notation for [(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]carbamic acid?
The canonical SMILES for [(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]carbamic acid is Cc1[nH]c2nc1-c1ccc(NC(=O)O)cc1NC(=O)[C@H](C)CCC[C@@H]2N1CCC(c2cccc(Cl)c2F)=CC1=O.
What is the InChIKey of [(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]carbamic acid?
The InChIKey is KSVXLODWDBAGRU-CMJOXMDJSA-N. The full InChI is InChI=1S/C29H29ClFN5O4/c1-15-5-3-8-23(36-12-11-17(13-24(36)37)19-6-4-7-21(30)25(19)31)27-32-16(2)26(35-27)20-10-9-18(33-29(39)40)14-22(20)34-28(15)38/h4,6-7,9-10,13-15,23,33H,3,5,8,11-12H2,1-2H3,(H,32,35)(H,34,38)(H,39,40)/t15-,23+/m1/s1.
What are the key properties of [(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]carbamic acid?
[(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]carbamic acid has a molecular weight of 566.03 g/mol, XLogP of 6.38, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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]carbamic acid is sourced from PubChem (CID 126596911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).