4-(2-cyclopropyl-5-nitro-1,3-benzoxazol-7-yl)-2-methylisoquinolin-1-one

C20H15N3O4 — CID 122623675

IUPAC4-(2-cyclopropyl-5-nitro-1,3-benzoxazol-7-yl)-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc([N+](=O)[O-])cc3nc(C4CC4)oc23)c2ccccc2c1=O
InChIInChI=1S/C20H15N3O4/c1-22-10-16(13-4-2-3-5-14(13)20(22)24)15-8-12(23(25)26)9-17-18(15)27-19(21-17)11-6-7-11/h2-5,8-11H,6-7H2,1H3
InChIKeyDCPAYHZOHAIWHP-UHFFFAOYSA-N
MW361.36 g/mol
LogP4.13
Rot. Bonds3

About 4-(2-cyclopropyl-5-nitro-1,3-benzoxazol-7-yl)-2-methylisoquinolin-1-one

4-(2-cyclopropyl-5-nitro-1,3-benzoxazol-7-yl)-2-methylisoquinolin-1-one (PubChem CID 122623675) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 4-(2-cyclopropyl-5-nitro-1,3-benzoxazol-7-yl)-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-(2-cyclopropyl-5-nitro-1,3-benzoxazol-7-yl)-2-methylisoquinolin-1-one
PubChem CID122623675
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Name4-(2-cyclopropyl-5-nitro-1,3-benzoxazol-7-yl)-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc([N+](=O)[O-])cc3nc(C4CC4)oc23)c2ccccc2c1=O
InChIInChI=1S/C20H15N3O4/c1-22-10-16(13-4-2-3-5-14(13)20(22)24)15-8-12(23(25)26)9-17-18(15)27-19(21-17)11-6-7-11/h2-5,8-11H,6-7H2,1H3
InChIKeyDCPAYHZOHAIWHP-UHFFFAOYSA-N
XLogP4.13
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-2-cyclopropyl-5-nitro-1,3-benzoxazole
CID 122623661
N-[2-cyclopropyl-7-(2-methyl-1-oxoisoquinolin-4-yl)-1-benzofuran-5-yl]methanesulfonamide
CID 122633839
N-[2-cyclopropyl-7-(5-methoxy-1-methyl-6-oxo-3-pyridinyl)-1,3-benzoxazol-5-yl]methanesulfonamide
CID 122633759
2-cyclopropyl-7-ethyl-1,3-benzoxazole
CID 82229837
7-ethyl-5-nitro-2-phenyl-1,3-benzoxazole
CID 95911692
2-(2-chlorophenyl)-7-ethyl-5-nitro-1,3-benzoxazole
CID 91673426
N-[2-cyclopentyl-7-(1,5-dimethyl-6-oxo-3-pyridinyl)-1,3-benzoxazol-5-yl]ethanesulfonamide
CID 122623685
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone
CID 17011771
7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one
CID 142346186
2-(5-chloronaphthalen-1-yl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910763
2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910835
5-bromo-1-methyl-3-(3-nitroanilino)pyrazin-2-one
CID 155646201

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropyl-5-nitro-1,3-benzoxazol-7-yl)-2-methylisoquinolin-1-one?
The IUPAC name of 4-(2-cyclopropyl-5-nitro-1,3-benzoxazol-7-yl)-2-methylisoquinolin-1-one (CID 122623675) is 4-(2-cyclopropyl-5-nitro-1,3-benzoxazol-7-yl)-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-(2-cyclopropyl-5-nitro-1,3-benzoxazol-7-yl)-2-methylisoquinolin-1-one?
The canonical SMILES for 4-(2-cyclopropyl-5-nitro-1,3-benzoxazol-7-yl)-2-methylisoquinolin-1-one is Cn1cc(-c2cc([N+](=O)[O-])cc3nc(C4CC4)oc23)c2ccccc2c1=O.
What is the InChIKey of 4-(2-cyclopropyl-5-nitro-1,3-benzoxazol-7-yl)-2-methylisoquinolin-1-one?
The InChIKey is DCPAYHZOHAIWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4/c1-22-10-16(13-4-2-3-5-14(13)20(22)24)15-8-12(23(25)26)9-17-18(15)27-19(21-17)11-6-7-11/h2-5,8-11H,6-7H2,1H3.
What are the key properties of 4-(2-cyclopropyl-5-nitro-1,3-benzoxazol-7-yl)-2-methylisoquinolin-1-one?
4-(2-cyclopropyl-5-nitro-1,3-benzoxazol-7-yl)-2-methylisoquinolin-1-one has a molecular weight of 361.36 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropyl-5-nitro-1,3-benzoxazol-7-yl)-2-methylisoquinolin-1-one is sourced from PubChem (CID 122623675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).