[(2S)-4-(3-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone

C20H19BrN2O4 — CID 27446704

IUPAC[(2S)-4-(3-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1CN(C(=O)c2cccc(Br)c2)c2ccccc2O1)N1CCOCC1
InChIInChI=1S/C20H19BrN2O4/c21-15-5-3-4-14(12-15)19(24)23-13-18(20(25)22-8-10-26-11-9-22)27-17-7-2-1-6-16(17)23/h1-7,12,18H,8-11,13H2/t18-/m0/s1
InChIKeyABVZMWKBIIVSNQ-SFHVURJKSA-N
MW431.29 g/mol
LogP2.72
Rot. Bonds2

About [(2S)-4-(3-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone

[(2S)-4-(3-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone (PubChem CID 27446704) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is [(2S)-4-(3-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2S)-4-(3-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
PubChem CID27446704
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Name[(2S)-4-(3-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1CN(C(=O)c2cccc(Br)c2)c2ccccc2O1)N1CCOCC1
InChIInChI=1S/C20H19BrN2O4/c21-15-5-3-4-14(12-15)19(24)23-13-18(20(25)22-8-10-26-11-9-22)27-17-7-2-1-6-16(17)23/h1-7,12,18H,8-11,13H2/t18-/m0/s1
InChIKeyABVZMWKBIIVSNQ-SFHVURJKSA-N
XLogP2.72
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-4-(3-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

[(2R)-4-[3-(difluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446715
[(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
[(2R)-4-(4-methylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 9246660
morpholin-4-yl-[(2R)-4-[4-(trifluoromethyl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 27446701
[(2R)-4-(4-chloro-3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446687
[(2S)-4-(2-bromo-5-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446758
[4-(2-bromo-5-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 24506158
cyclopentyl-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 71901442
piperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 25353337
3-methyl-N-[3-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]benzamide
CID 24506179
[(2R)-4-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944843

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(3-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2S)-4-(3-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone (CID 27446704) is [(2S)-4-(3-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2S)-4-(3-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2S)-4-(3-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone is O=C([C@@H]1CN(C(=O)c2cccc(Br)c2)c2ccccc2O1)N1CCOCC1.
What is the InChIKey of [(2S)-4-(3-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is ABVZMWKBIIVSNQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c21-15-5-3-4-14(12-15)19(24)23-13-18(20(25)22-8-10-26-11-9-22)27-17-7-2-1-6-16(17)23/h1-7,12,18H,8-11,13H2/t18-/m0/s1.
What are the key properties of [(2S)-4-(3-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
[(2S)-4-(3-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 431.29 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(3-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 27446704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).