[(2S)-4-(2-bromo-5-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone

C21H21BrN2O5 — CID 27446758

IUPAC[(2S)-4-(2-bromo-5-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(Br)c(C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)c1
InChIInChI=1S/C21H21BrN2O5/c1-27-14-6-7-16(22)15(12-14)20(25)24-13-19(21(26)23-8-10-28-11-9-23)29-18-5-3-2-4-17(18)24/h2-7,12,19H,8-11,13H2,1H3/t19-/m0/s1
InChIKeyHFVGLLISFBYMPL-IBGZPJMESA-N
MW461.31 g/mol
LogP2.72
Rot. Bonds3

About [(2S)-4-(2-bromo-5-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone

[(2S)-4-(2-bromo-5-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone (PubChem CID 27446758) has the molecular formula C21H21BrN2O5 and a molecular weight of 461.31 g/mol. Its IUPAC name is [(2S)-4-(2-bromo-5-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2S)-4-(2-bromo-5-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
PubChem CID27446758
Molecular FormulaC21H21BrN2O5
Molecular Weight461.31 g/mol
Exact Mass460.06
IUPAC Name[(2S)-4-(2-bromo-5-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(Br)c(C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)c1
InChIInChI=1S/C21H21BrN2O5/c1-27-14-6-7-16(22)15(12-14)20(25)24-13-19(21(26)23-8-10-28-11-9-23)29-18-5-3-2-4-17(18)24/h2-7,12,19H,8-11,13H2,1H3/t19-/m0/s1
InChIKeyHFVGLLISFBYMPL-IBGZPJMESA-N
XLogP2.72
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-bromo-5-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 24506158
2-(3-methoxyphenyl)-1-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 27446738
[(2S)-4-(3-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446704
[(2R)-4-(4-methylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 9246660
[(2S)-4-(3,5-dichlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446728
cyclopentyl-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 71901442
[4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 17464763
[(2R)-4-[3-(difluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446715
4-chloro-N,N-dimethyl-3-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]benzenesulfonamide
CID 24506227
methyl (E)-4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enoate
CID 146099543
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
(2R)-2-(morpholine-4-carbonyl)-N-propan-2-yl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide
CID 9239473

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(2-bromo-5-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2S)-4-(2-bromo-5-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone (CID 27446758) is [(2S)-4-(2-bromo-5-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2S)-4-(2-bromo-5-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2S)-4-(2-bromo-5-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone is COc1ccc(Br)c(C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)c1.
What is the InChIKey of [(2S)-4-(2-bromo-5-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is HFVGLLISFBYMPL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21BrN2O5/c1-27-14-6-7-16(22)15(12-14)20(25)24-13-19(21(26)23-8-10-28-11-9-23)29-18-5-3-2-4-17(18)24/h2-7,12,19H,8-11,13H2,1H3/t19-/m0/s1.
What are the key properties of [(2S)-4-(2-bromo-5-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
[(2S)-4-(2-bromo-5-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 461.31 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(2-bromo-5-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 27446758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).