3-(aminomethyl)-7-chloro-1-phenylquinolin-4-one;2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]carbamate

C47H35Cl3N6O9 — CID 157362753

IUPAC3-(aminomethyl)-7-chloro-1-phenylquinolin-4-one;2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]carbamate
SMILESNCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O.O=C(Cl)Cc1ccc([N+](=O)[O-])cc1.O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H16ClN3O5.C16H13ClN2O.C8H6ClNO3/c24-16-6-11-20-21(12-16)26(17-4-2-1-3-5-17)14-15(22(20)28)13-25-23(29)32-19-9-7-18(8-10-19)27(30)31;17-12-6-7-14-15(8-12)19(10-11(9-18)16(14)20)13-4-2-1-3-5-13;9-8(11)5-6-1-3-7(4-2-6)10(12)13/h1-12,14H,13H2,(H,25,29);1-8,10H,9,18H2;1-4H,5H2
InChIKeyBIVFVHKXOZXWRI-UHFFFAOYSA-N
MW934.19 g/mol
LogP9.85
Rot. Bonds10

About 3-(aminomethyl)-7-chloro-1-phenylquinolin-4-one;2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]carbamate

3-(aminomethyl)-7-chloro-1-phenylquinolin-4-one;2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]carbamate (PubChem CID 157362753) has the molecular formula C47H35Cl3N6O9 and a molecular weight of 934.19 g/mol. Its IUPAC name is 3-(aminomethyl)-7-chloro-1-phenylquinolin-4-one;2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]carbamate.

Molecular Properties

Compound Name3-(aminomethyl)-7-chloro-1-phenylquinolin-4-one;2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]carbamate
PubChem CID157362753
Molecular FormulaC47H35Cl3N6O9
Molecular Weight934.19 g/mol
Exact Mass932.15
IUPAC Name3-(aminomethyl)-7-chloro-1-phenylquinolin-4-one;2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]carbamate
SMILESNCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O.O=C(Cl)Cc1ccc([N+](=O)[O-])cc1.O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H16ClN3O5.C16H13ClN2O.C8H6ClNO3/c24-16-6-11-20-21(12-16)26(17-4-2-1-3-5-17)14-15(22(20)28)13-25-23(29)32-19-9-7-18(8-10-19)27(30)31;17-12-6-7-14-15(8-12)19(10-11(9-18)16(14)20)13-4-2-1-3-5-13;9-8(11)5-6-1-3-7(4-2-6)10(12)13/h1-12,14H,13H2,(H,25,29);1-8,10H,9,18H2;1-4H,5H2
InChIKeyBIVFVHKXOZXWRI-UHFFFAOYSA-N
XLogP9.85
TPSA211.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.19
LogP ≤ 59.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71208229
(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3H-indene-5-carboxamide
CID 147835638
N-[(2,4-dichlorophenyl)methyl]-2-(4-nitrophenyl)acetamide
CID 9218215
(4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate
CID 139535288
(4-nitrophenyl) N-[(3-methoxyphenyl)methyl]carbamate
CID 118367352
[4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid
CID 174223547
(4-nitrophenyl) N-[(3-cyanophenyl)methyl]carbamate
CID 169150607
7-chloro-3-[[(6,7-dimethoxy-1-methyl-8aH-quinazolin-4-yl)amino]methyl]-1-phenylquinolin-4-one
CID 163710819
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide
CID 71217358
(4-nitrophenyl) 5-chloro-1-benzofuran-2-carboxylate
CID 9138825
tert-butyl (1S,4S)-5-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 71208393

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-7-chloro-1-phenylquinolin-4-one;2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]carbamate?
The IUPAC name of 3-(aminomethyl)-7-chloro-1-phenylquinolin-4-one;2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]carbamate (CID 157362753) is 3-(aminomethyl)-7-chloro-1-phenylquinolin-4-one;2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]carbamate.
What is the SMILES notation for 3-(aminomethyl)-7-chloro-1-phenylquinolin-4-one;2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]carbamate?
The canonical SMILES for 3-(aminomethyl)-7-chloro-1-phenylquinolin-4-one;2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]carbamate is NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O.O=C(Cl)Cc1ccc([N+](=O)[O-])cc1.O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(aminomethyl)-7-chloro-1-phenylquinolin-4-one;2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]carbamate?
The InChIKey is BIVFVHKXOZXWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O5.C16H13ClN2O.C8H6ClNO3/c24-16-6-11-20-21(12-16)26(17-4-2-1-3-5-17)14-15(22(20)28)13-25-23(29)32-19-9-7-18(8-10-19)27(30)31;17-12-6-7-14-15(8-12)19(10-11(9-18)16(14)20)13-4-2-1-3-5-13;9-8(11)5-6-1-3-7(4-2-6)10(12)13/h1-12,14H,13H2,(H,25,29);1-8,10H,9,18H2;1-4H,5H2.
What are the key properties of 3-(aminomethyl)-7-chloro-1-phenylquinolin-4-one;2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]carbamate?
3-(aminomethyl)-7-chloro-1-phenylquinolin-4-one;2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]carbamate has a molecular weight of 934.19 g/mol, XLogP of 9.85, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-7-chloro-1-phenylquinolin-4-one;2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]carbamate is sourced from PubChem (CID 157362753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).