[(2S)-4-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone

C23H21ClN2O4 — CID 40863037

IUPAC[(2S)-4-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1CN(C(=O)c2cc3cc(Cl)ccc3o2)c2ccccc2O1)N1CCCCC1
InChIInChI=1S/C23H21ClN2O4/c24-16-8-9-18-15(12-16)13-20(29-18)23(28)26-14-21(22(27)25-10-4-1-5-11-25)30-19-7-3-2-6-17(19)26/h2-3,6-9,12-13,21H,1,4-5,10-11,14H2/t21-/m0/s1
InChIKeyINSXUERQXNJLGR-NRFANRHFSA-N
MW424.88 g/mol
LogP4.51
Rot. Bonds2

About [(2S)-4-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone

[(2S)-4-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone (PubChem CID 40863037) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is [(2S)-4-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S)-4-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
PubChem CID40863037
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Name[(2S)-4-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1CN(C(=O)c2cc3cc(Cl)ccc3o2)c2ccccc2O1)N1CCCCC1
InChIInChI=1S/C23H21ClN2O4/c24-16-8-9-18-15(12-16)13-20(29-18)23(28)26-14-21(22(27)25-10-4-1-5-11-25)30-19-7-3-2-6-17(19)26/h2-3,6-9,12-13,21H,1,4-5,10-11,14H2/t21-/m0/s1
InChIKeyINSXUERQXNJLGR-NRFANRHFSA-N
XLogP4.51
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944812
[(2S)-4-(3,5-dichlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446728
cyclohexyl-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 8944781
[4-[5-(4-fluorophenyl)furan-2-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 17437340
[(2S)-4-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944834
2-chloro-2-fluoro-1-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 166430950
[4-[5-(2-chlorophenyl)furan-2-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 17490081
1-[2-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 18153003
piperidin-1-yl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 17466523
piperidin-1-yl-[(2R)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 8944893
piperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 25353337

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S)-4-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone (CID 40863037) is [(2S)-4-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S)-4-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S)-4-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone is O=C([C@@H]1CN(C(=O)c2cc3cc(Cl)ccc3o2)c2ccccc2O1)N1CCCCC1.
What is the InChIKey of [(2S)-4-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is INSXUERQXNJLGR-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c24-16-8-9-18-15(12-16)13-20(29-18)23(28)26-14-21(22(27)25-10-4-1-5-11-25)30-19-7-3-2-6-17(19)26/h2-3,6-9,12-13,21H,1,4-5,10-11,14H2/t21-/m0/s1.
What are the key properties of [(2S)-4-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
[(2S)-4-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 424.88 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 40863037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).