[(2R)-4-(4-chloro-3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone

C20H18ClN3O6 — CID 27446687

IUPAC[(2R)-4-(4-chloro-3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@H]1CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2O1)N1CCOCC1
InChIInChI=1S/C20H18ClN3O6/c21-14-6-5-13(11-16(14)24(27)28)19(25)23-12-18(20(26)22-7-9-29-10-8-22)30-17-4-2-1-3-15(17)23/h1-6,11,18H,7-10,12H2/t18-/m1/s1
InChIKeyCJGVEBLLPOXDAG-GOSISDBHSA-N
MW431.83 g/mol
LogP2.51
Rot. Bonds3

About [(2R)-4-(4-chloro-3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone

[(2R)-4-(4-chloro-3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone (PubChem CID 27446687) has the molecular formula C20H18ClN3O6 and a molecular weight of 431.83 g/mol. Its IUPAC name is [(2R)-4-(4-chloro-3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2R)-4-(4-chloro-3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
PubChem CID27446687
Molecular FormulaC20H18ClN3O6
Molecular Weight431.83 g/mol
Exact Mass431.09
IUPAC Name[(2R)-4-(4-chloro-3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@H]1CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2O1)N1CCOCC1
InChIInChI=1S/C20H18ClN3O6/c21-14-6-5-13(11-16(14)24(27)28)19(25)23-12-18(20(26)22-7-9-29-10-8-22)30-17-4-2-1-3-15(17)23/h1-6,11,18H,7-10,12H2/t18-/m1/s1
InChIKeyCJGVEBLLPOXDAG-GOSISDBHSA-N
XLogP2.51
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.83
LogP ≤ 52.51
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

[(2S)-4-(3,5-dichlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446728
[4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 17464763
[(2S)-4-(3-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446704
morpholin-4-yl-[(2R)-4-[4-(trifluoromethyl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 27446701
4-chloro-N,N-dimethyl-3-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]benzenesulfonamide
CID 24506227
[(2R)-4-[3-(difluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446715
1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(2-nitroanilino)propan-1-one
CID 24628005
[(2R)-4-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944843
[(2S)-4-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944834
cyclopentyl-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 71901442
4-chloro-N-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzamide
CID 55797364
4-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-3-nitrobenzamide
CID 4933099

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(4-chloro-3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2R)-4-(4-chloro-3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone (CID 27446687) is [(2R)-4-(4-chloro-3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2R)-4-(4-chloro-3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2R)-4-(4-chloro-3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone is O=C([C@H]1CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2O1)N1CCOCC1.
What is the InChIKey of [(2R)-4-(4-chloro-3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is CJGVEBLLPOXDAG-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18ClN3O6/c21-14-6-5-13(11-16(14)24(27)28)19(25)23-12-18(20(26)22-7-9-29-10-8-22)30-17-4-2-1-3-15(17)23/h1-6,11,18H,7-10,12H2/t18-/m1/s1.
What are the key properties of [(2R)-4-(4-chloro-3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
[(2R)-4-(4-chloro-3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 431.83 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(4-chloro-3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 27446687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).