5-fluoro-1-(2-oxo-1H-pyridin-3-yl)-3-[(3-oxo-4H-quinoxalin-2-yl)methyl]-8,9-dihydrobenzo[e]indole-2-carboxylic acid

C27H19FN4O4 — CID 121477730

IUPAC5-fluoro-1-(2-oxo-1H-pyridin-3-yl)-3-[(3-oxo-4H-quinoxalin-2-yl)methyl]-8,9-dihydrobenzo[e]indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccc[nH]c2=O)c2c3c(c(F)cc2n1Cc1nc2ccccc2[nH]c1=O)C=CCC3
InChIInChI=1S/C27H19FN4O4/c28-17-12-21-22(15-7-2-1-6-14(15)17)23(16-8-5-11-29-25(16)33)24(27(35)36)32(21)13-20-26(34)31-19-10-4-3-9-18(19)30-20/h1,3-6,8-12H,2,7,13H2,(H,29,33)(H,31,34)(H,35,36)
InChIKeyJRHBFUYWLAQTAH-UHFFFAOYSA-N
MW482.47 g/mol
LogP4.08
Rot. Bonds4

About 5-fluoro-1-(2-oxo-1H-pyridin-3-yl)-3-[(3-oxo-4H-quinoxalin-2-yl)methyl]-8,9-dihydrobenzo[e]indole-2-carboxylic acid

5-fluoro-1-(2-oxo-1H-pyridin-3-yl)-3-[(3-oxo-4H-quinoxalin-2-yl)methyl]-8,9-dihydrobenzo[e]indole-2-carboxylic acid (PubChem CID 121477730) has the molecular formula C27H19FN4O4 and a molecular weight of 482.47 g/mol. Its IUPAC name is 5-fluoro-1-(2-oxo-1H-pyridin-3-yl)-3-[(3-oxo-4H-quinoxalin-2-yl)methyl]-8,9-dihydrobenzo[e]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-(2-oxo-1H-pyridin-3-yl)-3-[(3-oxo-4H-quinoxalin-2-yl)methyl]-8,9-dihydrobenzo[e]indole-2-carboxylic acid
PubChem CID121477730
Molecular FormulaC27H19FN4O4
Molecular Weight482.47 g/mol
Exact Mass482.14
IUPAC Name5-fluoro-1-(2-oxo-1H-pyridin-3-yl)-3-[(3-oxo-4H-quinoxalin-2-yl)methyl]-8,9-dihydrobenzo[e]indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccc[nH]c2=O)c2c3c(c(F)cc2n1Cc1nc2ccccc2[nH]c1=O)C=CCC3
InChIInChI=1S/C27H19FN4O4/c28-17-12-21-22(15-7-2-1-6-14(15)17)23(16-8-5-11-29-25(16)33)24(27(35)36)32(21)13-20-26(34)31-19-10-4-3-9-18(19)30-20/h1,3-6,8-12H,2,7,13H2,(H,29,33)(H,31,34)(H,35,36)
InChIKeyJRHBFUYWLAQTAH-UHFFFAOYSA-N
XLogP4.08
TPSA120.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-1-(2-oxo-1H-pyridin-3-yl)-3-[(3-oxo-4H-quinoxalin-2-yl)methyl]-8,9-dihydrobenzo[e]indole-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-3-yl)methyl]indole-2-carboxylic acid
CID 25225641
1-[(2,5-difluorophenyl)methyl]-6-fluoro-4-methyl-3-(2-oxo-1H-pyridin-3-yl)-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid
CID 143715603
3-[(4Z,6Z)-3,8-dihydro-2H-1,3-oxazocin-7-yl]-6-fluoro-4-methyl-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]-5-[(Z)-prop-1-enyl]indole-2-carboxylic acid
CID 89263307
6-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid
CID 88914136
4-fluoro-6-[(7-fluoro-4-oxo-1H-quinolin-6-yl)methyl]-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid
CID 44547780
6-[(4-chloroquinolin-3-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
CID 58371479
3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
CID 162561730
6-fluoro-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 143773986
1-[(4-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 58241015
6-[(2,5-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[3,2-e]indole-7-carboxylic acid
CID 25173464
6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
CID 25172915
4-fluoro-6-[(7-fluoro-4-oxo-3H-quinazolin-6-yl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
CID 135566393

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(2-oxo-1H-pyridin-3-yl)-3-[(3-oxo-4H-quinoxalin-2-yl)methyl]-8,9-dihydrobenzo[e]indole-2-carboxylic acid?
The IUPAC name of 5-fluoro-1-(2-oxo-1H-pyridin-3-yl)-3-[(3-oxo-4H-quinoxalin-2-yl)methyl]-8,9-dihydrobenzo[e]indole-2-carboxylic acid (CID 121477730) is 5-fluoro-1-(2-oxo-1H-pyridin-3-yl)-3-[(3-oxo-4H-quinoxalin-2-yl)methyl]-8,9-dihydrobenzo[e]indole-2-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-(2-oxo-1H-pyridin-3-yl)-3-[(3-oxo-4H-quinoxalin-2-yl)methyl]-8,9-dihydrobenzo[e]indole-2-carboxylic acid?
The canonical SMILES for 5-fluoro-1-(2-oxo-1H-pyridin-3-yl)-3-[(3-oxo-4H-quinoxalin-2-yl)methyl]-8,9-dihydrobenzo[e]indole-2-carboxylic acid is O=C(O)c1c(-c2ccc[nH]c2=O)c2c3c(c(F)cc2n1Cc1nc2ccccc2[nH]c1=O)C=CCC3.
What is the InChIKey of 5-fluoro-1-(2-oxo-1H-pyridin-3-yl)-3-[(3-oxo-4H-quinoxalin-2-yl)methyl]-8,9-dihydrobenzo[e]indole-2-carboxylic acid?
The InChIKey is JRHBFUYWLAQTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN4O4/c28-17-12-21-22(15-7-2-1-6-14(15)17)23(16-8-5-11-29-25(16)33)24(27(35)36)32(21)13-20-26(34)31-19-10-4-3-9-18(19)30-20/h1,3-6,8-12H,2,7,13H2,(H,29,33)(H,31,34)(H,35,36).
What are the key properties of 5-fluoro-1-(2-oxo-1H-pyridin-3-yl)-3-[(3-oxo-4H-quinoxalin-2-yl)methyl]-8,9-dihydrobenzo[e]indole-2-carboxylic acid?
5-fluoro-1-(2-oxo-1H-pyridin-3-yl)-3-[(3-oxo-4H-quinoxalin-2-yl)methyl]-8,9-dihydrobenzo[e]indole-2-carboxylic acid has a molecular weight of 482.47 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(2-oxo-1H-pyridin-3-yl)-3-[(3-oxo-4H-quinoxalin-2-yl)methyl]-8,9-dihydrobenzo[e]indole-2-carboxylic acid is sourced from PubChem (CID 121477730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).