(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid

C27H24ClF2N5O4 — CID 136612342

IUPAC(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-n2nc(C(=O)O)cc2NC1=O
InChIInChI=1S/C27H24ClF2N5O4/c1-14-3-2-4-21(34-10-8-15(11-23(34)36)24-18(29)6-5-17(28)25(24)30)19-12-16(7-9-31-19)35-22(32-26(14)37)13-20(33-35)27(38)39/h5-7,9,11-14,21H,2-4,8,10H2,1H3,(H,32,37)(H,38,39)/t14-,21+/m1/s1
InChIKeyNPHHNMJIOHQPCH-SZNDQCEHSA-N
MW555.97 g/mol
LogP5.01
Rot. Bonds3

About (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid

(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid (PubChem CID 136612342) has the molecular formula C27H24ClF2N5O4 and a molecular weight of 555.97 g/mol. Its IUPAC name is (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid.

Molecular Properties

Compound Name(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid
PubChem CID136612342
Molecular FormulaC27H24ClF2N5O4
Molecular Weight555.97 g/mol
Exact Mass555.15
IUPAC Name(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-n2nc(C(=O)O)cc2NC1=O
InChIInChI=1S/C27H24ClF2N5O4/c1-14-3-2-4-21(34-10-8-15(11-23(34)36)24-18(29)6-5-17(28)25(24)30)19-12-16(7-9-31-19)35-22(32-26(14)37)13-20(33-35)27(38)39/h5-7,9,11-14,21H,2-4,8,10H2,1H3,(H,32,37)(H,38,39)/t14-,21+/m1/s1
InChIKeyNPHHNMJIOHQPCH-SZNDQCEHSA-N
XLogP5.01
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.97
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid?
The IUPAC name of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid (CID 136612342) is (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid.
What is the SMILES notation for (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid?
The canonical SMILES for (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid is C[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-n2nc(C(=O)O)cc2NC1=O.
What is the InChIKey of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid?
The InChIKey is NPHHNMJIOHQPCH-SZNDQCEHSA-N. The full InChI is InChI=1S/C27H24ClF2N5O4/c1-14-3-2-4-21(34-10-8-15(11-23(34)36)24-18(29)6-5-17(28)25(24)30)19-12-16(7-9-31-19)35-22(32-26(14)37)13-20(33-35)27(38)39/h5-7,9,11-14,21H,2-4,8,10H2,1H3,(H,32,37)(H,38,39)/t14-,21+/m1/s1.
What are the key properties of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid?
(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid has a molecular weight of 555.97 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid is sourced from PubChem (CID 136612342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).