1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid

C27H17ClFN5O4 — CID 42610866

IUPAC1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid
SMILESCc1cc2c(-n3c(=O)[nH]c4ccccc4c3=O)c(C(=O)O)n(Cc3cc4cccnc4nc3Cl)c2cc1F
InChIInChI=1S/C27H17ClFN5O4/c1-13-9-17-20(11-18(13)29)33(12-15-10-14-5-4-8-30-24(14)32-23(15)28)22(26(36)37)21(17)34-25(35)16-6-2-3-7-19(16)31-27(34)38/h2-11H,12H2,1H3,(H,31,38)(H,36,37)
InChIKeyIRXGOKREEUIRMH-UHFFFAOYSA-N
MW529.92 g/mol
LogP4.42
Rot. Bonds4

About 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid

1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid (PubChem CID 42610866) has the molecular formula C27H17ClFN5O4 and a molecular weight of 529.92 g/mol. Its IUPAC name is 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid
PubChem CID42610866
Molecular FormulaC27H17ClFN5O4
Molecular Weight529.92 g/mol
Exact Mass529.10
IUPAC Name1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid
SMILESCc1cc2c(-n3c(=O)[nH]c4ccccc4c3=O)c(C(=O)O)n(Cc3cc4cccnc4nc3Cl)c2cc1F
InChIInChI=1S/C27H17ClFN5O4/c1-13-9-17-20(11-18(13)29)33(12-15-10-14-5-4-8-30-24(14)32-23(15)28)22(26(36)37)21(17)34-25(35)16-6-2-3-7-19(16)31-27(34)38/h2-11H,12H2,1H3,(H,31,38)(H,36,37)
InChIKeyIRXGOKREEUIRMH-UHFFFAOYSA-N
XLogP4.42
TPSA122.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.92
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid?
The IUPAC name of 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid (CID 42610866) is 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid is Cc1cc2c(-n3c(=O)[nH]c4ccccc4c3=O)c(C(=O)O)n(Cc3cc4cccnc4nc3Cl)c2cc1F.
What is the InChIKey of 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid?
The InChIKey is IRXGOKREEUIRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClFN5O4/c1-13-9-17-20(11-18(13)29)33(12-15-10-14-5-4-8-30-24(14)32-23(15)28)22(26(36)37)21(17)34-25(35)16-6-2-3-7-19(16)31-27(34)38/h2-11H,12H2,1H3,(H,31,38)(H,36,37).
What are the key properties of 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid?
1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid has a molecular weight of 529.92 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid is sourced from PubChem (CID 42610866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).