3-[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one

C21H21N3O6 — CID 43035787

IUPAC3-[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
SMILESCOc1ccc2c(c1)CCCN2C(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H21N3O6/c1-29-16-7-9-17-14(12-16)4-2-10-22(17)20(25)5-3-11-23-18-8-6-15(24(27)28)13-19(18)30-21(23)26/h6-9,12-13H,2-5,10-11H2,1H3
InChIKeyFLQKNMNEXGHXKU-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.27
Rot. Bonds6

About 3-[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one

3-[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one (PubChem CID 43035787) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 3-[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
PubChem CID43035787
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name3-[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
SMILESCOc1ccc2c(c1)CCCN2C(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H21N3O6/c1-29-16-7-9-17-14(12-16)4-2-10-22(17)20(25)5-3-11-23-18-8-6-15(24(27)28)13-19(18)30-21(23)26/h6-9,12-13H,2-5,10-11H2,1H3
InChIKeyFLQKNMNEXGHXKU-UHFFFAOYSA-N
XLogP3.27
TPSA107.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
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'}

Analyze 3-[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one with MolForge

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Related Compounds

1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 24556675
3-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 46669649
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 27771823
N-(2,3-dihydro-1H-inden-5-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9047149
5-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43580051
3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119467230
3-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 120818587
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18157167
3-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119378530
3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one;hydrochloride
CID 119467229
6-nitro-3-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butyl]-1,3-benzoxazol-2-one
CID 26263040
3-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119410474

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one (CID 43035787) is 3-[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one is COc1ccc2c(c1)CCCN2C(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one?
The InChIKey is FLQKNMNEXGHXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-29-16-7-9-17-14(12-16)4-2-10-22(17)20(25)5-3-11-23-18-8-6-15(24(27)28)13-19(18)30-21(23)26/h6-9,12-13H,2-5,10-11H2,1H3.
What are the key properties of 3-[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one?
3-[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one has a molecular weight of 411.41 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one is sourced from PubChem (CID 43035787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).