1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(2-nitroanilino)propan-1-one

C22H24N4O6 — CID 24628005

IUPAC1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(2-nitroanilino)propan-1-one
SMILESO=C(C1CN(C(=O)CCNc2ccccc2[N+](=O)[O-])c2ccccc2O1)N1CCOCC1
InChIInChI=1S/C22H24N4O6/c27-21(9-10-23-16-5-1-2-6-17(16)26(29)30)25-15-20(22(28)24-11-13-31-14-12-24)32-19-8-4-3-7-18(19)25/h1-8,20,23H,9-15H2
InChIKeyPDNUESKOAGYYLR-UHFFFAOYSA-N
MW440.46 g/mol
LogP2.05
Rot. Bonds6

About 1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(2-nitroanilino)propan-1-one

1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(2-nitroanilino)propan-1-one (PubChem CID 24628005) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is 1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(2-nitroanilino)propan-1-one.

Molecular Properties

Compound Name1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(2-nitroanilino)propan-1-one
PubChem CID24628005
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Name1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(2-nitroanilino)propan-1-one
SMILESO=C(C1CN(C(=O)CCNc2ccccc2[N+](=O)[O-])c2ccccc2O1)N1CCOCC1
InChIInChI=1S/C22H24N4O6/c27-21(9-10-23-16-5-1-2-6-17(16)26(29)30)25-15-20(22(28)24-11-13-31-14-12-24)32-19-8-4-3-7-18(19)25/h1-8,20,23H,9-15H2
InChIKeyPDNUESKOAGYYLR-UHFFFAOYSA-N
XLogP2.05
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
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 1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(2-nitroanilino)propan-1-one with MolForge

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Related Compounds

3-methyl-N-[3-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]benzamide
CID 24506179
[(2R)-4-(4-chloro-3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446687
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 25333112
N-[4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutyl]adamantane-1-carboxamide
CID 24506270
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 119409986
1-ethyl-3-[3-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]benzimidazol-2-one
CID 42925315
N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25343184
cyclopentyl-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 71901442
methyl (E)-4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enoate
CID 146099543
2-(4-fluorophenoxy)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 24506214
N-[4-[2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 24571008
3-[5-(4-methoxyphenyl)furan-2-yl]-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 24524950

Frequently Asked Questions

What is the IUPAC name of 1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(2-nitroanilino)propan-1-one?
The IUPAC name of 1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(2-nitroanilino)propan-1-one (CID 24628005) is 1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(2-nitroanilino)propan-1-one.
What is the SMILES notation for 1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(2-nitroanilino)propan-1-one?
The canonical SMILES for 1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(2-nitroanilino)propan-1-one is O=C(C1CN(C(=O)CCNc2ccccc2[N+](=O)[O-])c2ccccc2O1)N1CCOCC1.
What is the InChIKey of 1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(2-nitroanilino)propan-1-one?
The InChIKey is PDNUESKOAGYYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6/c27-21(9-10-23-16-5-1-2-6-17(16)26(29)30)25-15-20(22(28)24-11-13-31-14-12-24)32-19-8-4-3-7-18(19)25/h1-8,20,23H,9-15H2.
What are the key properties of 1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(2-nitroanilino)propan-1-one?
1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(2-nitroanilino)propan-1-one has a molecular weight of 440.46 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(2-nitroanilino)propan-1-one is sourced from PubChem (CID 24628005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).