(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate

C23H17ClN4O5 — CID 135730046

IUPAC(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate
SMILESO=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H17ClN4O5/c24-16-7-8-17-19(11-16)26-21(27-22(17)29)13-33-23(30)15-6-9-18(20(10-15)28(31)32)25-12-14-4-2-1-3-5-14/h1-11,25H,12-13H2,(H,26,27,29)
InChIKeyBZTMQJXACCHUSU-UHFFFAOYSA-N
MW464.87 g/mol
LogP4.45
Rot. Bonds7

About (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate (PubChem CID 135730046) has the molecular formula C23H17ClN4O5 and a molecular weight of 464.87 g/mol. Its IUPAC name is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate
PubChem CID135730046
Molecular FormulaC23H17ClN4O5
Molecular Weight464.87 g/mol
Exact Mass464.09
IUPAC Name(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate
SMILESO=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H17ClN4O5/c24-16-7-8-17-19(11-16)26-21(27-22(17)29)13-33-23(30)15-6-9-18(20(10-15)28(31)32)25-12-14-4-2-1-3-5-14/h1-11,25H,12-13H2,(H,26,27,29)
InChIKeyBZTMQJXACCHUSU-UHFFFAOYSA-N
XLogP4.45
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.87
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
CID 135729865
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
CID 135730058
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 135729934
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(benzylamino)-3-nitrobenzoate
CID 4884982
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 135850152
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 135737744
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405736
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate
CID 16960740
4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide
CID 3609422
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 135729976
[2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405785
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 135850080

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate?
The IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate (CID 135730046) is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate.
What is the SMILES notation for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate?
The canonical SMILES for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate is O=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate?
The InChIKey is BZTMQJXACCHUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O5/c24-16-7-8-17-19(11-16)26-21(27-22(17)29)13-33-23(30)15-6-9-18(20(10-15)28(31)32)25-12-14-4-2-1-3-5-14/h1-11,25H,12-13H2,(H,26,27,29).
What are the key properties of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate?
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate has a molecular weight of 464.87 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate is sourced from PubChem (CID 135730046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).