4-[[2-(chloromethyl)-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide

C28H23ClFN5O4 — CID 135451803

IUPAC4-[[2-(chloromethyl)-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide
SMILESC#CCN(Cc1cc2c(=O)[nH]c(CCl)nc2cc1C)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(F)c1
InChIInChI=1S/C28H23ClFN5O4/c1-3-9-34(16-19-12-23-25(10-17(19)2)32-26(14-29)33-28(23)37)20-7-8-22(24(30)13-20)27(36)31-15-18-5-4-6-21(11-18)35(38)39/h1,4-8,10-13H,9,14-16H2,2H3,(H,31,36)(H,32,33,37)
InChIKeyOHEZJTVYZNFOKH-UHFFFAOYSA-N
MW547.97 g/mol
LogP4.59
Rot. Bonds9

About 4-[[2-(chloromethyl)-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide

4-[[2-(chloromethyl)-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide (PubChem CID 135451803) has the molecular formula C28H23ClFN5O4 and a molecular weight of 547.97 g/mol. Its IUPAC name is 4-[[2-(chloromethyl)-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[2-(chloromethyl)-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide
PubChem CID135451803
Molecular FormulaC28H23ClFN5O4
Molecular Weight547.97 g/mol
Exact Mass547.14
IUPAC Name4-[[2-(chloromethyl)-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide
SMILESC#CCN(Cc1cc2c(=O)[nH]c(CCl)nc2cc1C)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(F)c1
InChIInChI=1S/C28H23ClFN5O4/c1-3-9-34(16-19-12-23-25(10-17(19)2)32-26(14-29)33-28(23)37)20-7-8-22(24(30)13-20)27(36)31-15-18-5-4-6-21(11-18)35(38)39/h1,4-8,10-13H,9,14-16H2,2H3,(H,31,36)(H,32,33,37)
InChIKeyOHEZJTVYZNFOKH-UHFFFAOYSA-N
XLogP4.59
TPSA121.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.97
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide
CID 135480258
N-[(4Z)-4-amino-4-hydrazinylidenebutyl]-4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzamide
CID 142994944
5-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]pyridine-2-carboxamide;quinazoline
CID 135625450
6-methyl-N-[(3-nitrophenyl)methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 86852224
4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[2-hydroxy-1-(3-nitrophenyl)ethyl]benzamide
CID 135674998
4-[2-hydroxyethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-N-[(3-nitrophenyl)methyl]benzamide
CID 135994947
6-[[3-fluoro-4-[2-(4-fluorophenyl)-2-morpholin-2-ylsulfonylacetyl]-N-prop-2-ynylanilino]methyl]-2-(hydroxymethyl)-7-methyl-3H-quinazolin-4-one
CID 154258826
2-methyl-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one
CID 135536787
(2R)-2-[[(4S)-4-carboxy-4-[[2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 135424052
2-(chloromethyl)-6-nitro-3H-quinazolin-4-one
CID 135932529
[2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-2-(3-nitrophenyl)ethyl] acetate
CID 135675009
4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]-5-phenylbenzamide
CID 22093469

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(chloromethyl)-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide?
The IUPAC name of 4-[[2-(chloromethyl)-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide (CID 135451803) is 4-[[2-(chloromethyl)-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide.
What is the SMILES notation for 4-[[2-(chloromethyl)-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide?
The canonical SMILES for 4-[[2-(chloromethyl)-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide is C#CCN(Cc1cc2c(=O)[nH]c(CCl)nc2cc1C)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(F)c1.
What is the InChIKey of 4-[[2-(chloromethyl)-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide?
The InChIKey is OHEZJTVYZNFOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN5O4/c1-3-9-34(16-19-12-23-25(10-17(19)2)32-26(14-29)33-28(23)37)20-7-8-22(24(30)13-20)27(36)31-15-18-5-4-6-21(11-18)35(38)39/h1,4-8,10-13H,9,14-16H2,2H3,(H,31,36)(H,32,33,37).
What are the key properties of 4-[[2-(chloromethyl)-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide?
4-[[2-(chloromethyl)-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide has a molecular weight of 547.97 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(chloromethyl)-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide is sourced from PubChem (CID 135451803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).