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

C21H20F2N2O5 — CID 27446715

IUPAC[(2R)-4-[3-(difluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@H]1CN(C(=O)c2cccc(OC(F)F)c2)c2ccccc2O1)N1CCOCC1
InChIInChI=1S/C21H20F2N2O5/c22-21(23)29-15-5-3-4-14(12-15)19(26)25-13-18(20(27)24-8-10-28-11-9-24)30-17-7-2-1-6-16(17)25/h1-7,12,18,21H,8-11,13H2/t18-/m1/s1
InChIKeyLWEBIFMRLWNNDV-GOSISDBHSA-N
MW418.40 g/mol
LogP2.55
Rot. Bonds4

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

[(2R)-4-[3-(difluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone (PubChem CID 27446715) has the molecular formula C21H20F2N2O5 and a molecular weight of 418.40 g/mol. Its IUPAC name is [(2R)-4-[3-(difluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2R)-4-[3-(difluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
PubChem CID27446715
Molecular FormulaC21H20F2N2O5
Molecular Weight418.40 g/mol
Exact Mass418.13
IUPAC Name[(2R)-4-[3-(difluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@H]1CN(C(=O)c2cccc(OC(F)F)c2)c2ccccc2O1)N1CCOCC1
InChIInChI=1S/C21H20F2N2O5/c22-21(23)29-15-5-3-4-14(12-15)19(26)25-13-18(20(27)24-8-10-28-11-9-24)30-17-7-2-1-6-16(17)25/h1-7,12,18,21H,8-11,13H2/t18-/m1/s1
InChIKeyLWEBIFMRLWNNDV-GOSISDBHSA-N
XLogP2.55
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-4-(3-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446704
[(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
[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone
CID 42944624
[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 34474068
[(2R)-4-(4-chloro-3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446687
[(2R)-4-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944843
2-(3-methoxyphenyl)-1-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 27446738
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[3-(difluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2R)-4-[3-(difluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone (CID 27446715) is [(2R)-4-[3-(difluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2R)-4-[3-(difluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2R)-4-[3-(difluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone is O=C([C@H]1CN(C(=O)c2cccc(OC(F)F)c2)c2ccccc2O1)N1CCOCC1.
What is the InChIKey of [(2R)-4-[3-(difluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is LWEBIFMRLWNNDV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20F2N2O5/c22-21(23)29-15-5-3-4-14(12-15)19(26)25-13-18(20(27)24-8-10-28-11-9-24)30-17-7-2-1-6-16(17)25/h1-7,12,18,21H,8-11,13H2/t18-/m1/s1.
What are the key properties of [(2R)-4-[3-(difluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
[(2R)-4-[3-(difluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 418.40 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[3-(difluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 27446715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).