1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[(5-nitro-1-benzofuran-2-yl)methyl]-2-oxo-4H-quinazoline-7-carboxamide

C26H20ClFN4O5 — CID 146546981

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[(5-nitro-1-benzofuran-2-yl)methyl]-2-oxo-4H-quinazoline-7-carboxamide
SMILESCN1Cc2ccc(C(=O)NCc3cc4cc([N+](=O)[O-])ccc4o3)cc2N(Cc2c(F)cccc2Cl)C1=O
InChIInChI=1S/C26H20ClFN4O5/c1-30-13-16-6-5-15(11-23(16)31(26(30)34)14-20-21(27)3-2-4-22(20)28)25(33)29-12-19-10-17-9-18(32(35)36)7-8-24(17)37-19/h2-11H,12-14H2,1H3,(H,29,33)
InChIKeyZYXUVUCZJPXJMU-UHFFFAOYSA-N
MW522.92 g/mol
LogP5.64
Rot. Bonds6

About 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[(5-nitro-1-benzofuran-2-yl)methyl]-2-oxo-4H-quinazoline-7-carboxamide

1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[(5-nitro-1-benzofuran-2-yl)methyl]-2-oxo-4H-quinazoline-7-carboxamide (PubChem CID 146546981) has the molecular formula C26H20ClFN4O5 and a molecular weight of 522.92 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[(5-nitro-1-benzofuran-2-yl)methyl]-2-oxo-4H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[(5-nitro-1-benzofuran-2-yl)methyl]-2-oxo-4H-quinazoline-7-carboxamide
PubChem CID146546981
Molecular FormulaC26H20ClFN4O5
Molecular Weight522.92 g/mol
Exact Mass522.11
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[(5-nitro-1-benzofuran-2-yl)methyl]-2-oxo-4H-quinazoline-7-carboxamide
SMILESCN1Cc2ccc(C(=O)NCc3cc4cc([N+](=O)[O-])ccc4o3)cc2N(Cc2c(F)cccc2Cl)C1=O
InChIInChI=1S/C26H20ClFN4O5/c1-30-13-16-6-5-15(11-23(16)31(26(30)34)14-20-21(27)3-2-4-22(20)28)25(33)29-12-19-10-17-9-18(32(35)36)7-8-24(17)37-19/h2-11H,12-14H2,1H3,(H,29,33)
InChIKeyZYXUVUCZJPXJMU-UHFFFAOYSA-N
XLogP5.64
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.92
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-N-[(6-fluoro-1-benzofuran-2-yl)methyl]-3-methyl-2-oxo-4H-quinazoline-7-carboxamide
CID 146546827
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-hydroxy-1-benzofuran-2-yl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide
CID 146592698
1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide
CID 146546829
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-iodo-3,3-dimethyl-2-oxoindole-6-carboxamide
CID 137367694
(4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-fluoro-6-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxamide
CID 146546906
N-(1-benzofuran-4-ylmethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide
CID 146592741
3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
CID 142502443
1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxoindole-6-carboxamide
CID 142502538
1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-oxoindole-6-carboxamide
CID 146592690
[2-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carbonyl]amino]methyl]-3-fluorophenyl] dihydrogen phosphate
CID 146546792
1-[(2-chloro-6-fluorophenyl)methyl]-4-iodo-3,3-dimethyl-N-[(5-methylfuran-2-yl)methyl]-2-oxoindole-6-carboxamide
CID 137367709
N-(1-benzofuran-2-ylmethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopyrido[3,2-b][1,4]thiazine-6-carboxamide
CID 146579302

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[(5-nitro-1-benzofuran-2-yl)methyl]-2-oxo-4H-quinazoline-7-carboxamide?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[(5-nitro-1-benzofuran-2-yl)methyl]-2-oxo-4H-quinazoline-7-carboxamide (CID 146546981) is 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[(5-nitro-1-benzofuran-2-yl)methyl]-2-oxo-4H-quinazoline-7-carboxamide.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[(5-nitro-1-benzofuran-2-yl)methyl]-2-oxo-4H-quinazoline-7-carboxamide?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[(5-nitro-1-benzofuran-2-yl)methyl]-2-oxo-4H-quinazoline-7-carboxamide is CN1Cc2ccc(C(=O)NCc3cc4cc([N+](=O)[O-])ccc4o3)cc2N(Cc2c(F)cccc2Cl)C1=O.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[(5-nitro-1-benzofuran-2-yl)methyl]-2-oxo-4H-quinazoline-7-carboxamide?
The InChIKey is ZYXUVUCZJPXJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O5/c1-30-13-16-6-5-15(11-23(16)31(26(30)34)14-20-21(27)3-2-4-22(20)28)25(33)29-12-19-10-17-9-18(32(35)36)7-8-24(17)37-19/h2-11H,12-14H2,1H3,(H,29,33).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[(5-nitro-1-benzofuran-2-yl)methyl]-2-oxo-4H-quinazoline-7-carboxamide?
1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[(5-nitro-1-benzofuran-2-yl)methyl]-2-oxo-4H-quinazoline-7-carboxamide has a molecular weight of 522.92 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[(5-nitro-1-benzofuran-2-yl)methyl]-2-oxo-4H-quinazoline-7-carboxamide is sourced from PubChem (CID 146546981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).