[(2S)-4-(3-fluoro-4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone

C22H23FN2O4 — CID 8945061

IUPAC[(2S)-4-(3-fluoro-4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1F
InChIInChI=1S/C22H23FN2O4/c1-28-18-10-9-15(13-16(18)23)21(26)25-14-20(22(27)24-11-5-2-6-12-24)29-19-8-4-3-7-17(19)25/h3-4,7-10,13,20H,2,5-6,11-12,14H2,1H3/t20-/m0/s1
InChIKeyYKSKURCMKODPNE-FQEVSTJZSA-N
MW398.43 g/mol
LogP3.25
Rot. Bonds3

About [(2S)-4-(3-fluoro-4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone

[(2S)-4-(3-fluoro-4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone (PubChem CID 8945061) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is [(2S)-4-(3-fluoro-4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S)-4-(3-fluoro-4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
PubChem CID8945061
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name[(2S)-4-(3-fluoro-4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1F
InChIInChI=1S/C22H23FN2O4/c1-28-18-10-9-15(13-16(18)23)21(26)25-14-20(22(27)24-11-5-2-6-12-24)29-19-8-4-3-7-17(19)25/h3-4,7-10,13,20H,2,5-6,11-12,14H2,1H3/t20-/m0/s1
InChIKeyYKSKURCMKODPNE-FQEVSTJZSA-N
XLogP3.25
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-4-(3-fluoro-4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

[(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
[(2R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 97184786
[(2S)-4-[4-(methoxymethyl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944905
[(2R)-4-(4-butoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944847
piperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 25353337
piperidin-1-yl-[(2S)-4-[4-(propan-2-yloxymethyl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 8945068
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
[(2S)-4-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944812
[4-[5-(4-fluorophenyl)furan-2-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 17437340
[(2S)-4-[4-(5-methylpyrazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 41250789
methyl (2R)-4-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94015147

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(3-fluoro-4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S)-4-(3-fluoro-4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone (CID 8945061) is [(2S)-4-(3-fluoro-4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S)-4-(3-fluoro-4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S)-4-(3-fluoro-4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone is COc1ccc(C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1F.
What is the InChIKey of [(2S)-4-(3-fluoro-4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is YKSKURCMKODPNE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-28-18-10-9-15(13-16(18)23)21(26)25-14-20(22(27)24-11-5-2-6-12-24)29-19-8-4-3-7-17(19)25/h3-4,7-10,13,20H,2,5-6,11-12,14H2,1H3/t20-/m0/s1.
What are the key properties of [(2S)-4-(3-fluoro-4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
[(2S)-4-(3-fluoro-4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 398.43 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(3-fluoro-4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 8945061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).