[(2S)-4-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone

C20H20ClN3O3 — CID 8944812

IUPAC[(2S)-4-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1CN(C(=O)c2ccc(Cl)nc2)c2ccccc2O1)N1CCCCC1
InChIInChI=1S/C20H20ClN3O3/c21-18-9-8-14(12-22-18)19(25)24-13-17(20(26)23-10-4-1-5-11-23)27-16-7-3-2-6-15(16)24/h2-3,6-9,12,17H,1,4-5,10-11,13H2/t17-/m0/s1
InChIKeySOUWKEPYECWBNP-KRWDZBQOSA-N
MW385.85 g/mol
LogP3.16
Rot. Bonds2

About [(2S)-4-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone

[(2S)-4-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone (PubChem CID 8944812) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is [(2S)-4-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S)-4-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
PubChem CID8944812
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name[(2S)-4-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1CN(C(=O)c2ccc(Cl)nc2)c2ccccc2O1)N1CCCCC1
InChIInChI=1S/C20H20ClN3O3/c21-18-9-8-14(12-22-18)19(25)24-13-17(20(26)23-10-4-1-5-11-23)27-16-7-3-2-6-15(16)24/h2-3,6-9,12,17H,1,4-5,10-11,13H2/t17-/m0/s1
InChIKeySOUWKEPYECWBNP-KRWDZBQOSA-N
XLogP3.16
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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-(4-butoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944847
[(2S)-4-[4-(5-methylpyrazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 41250789
[(2S)-4-[4-(methoxymethyl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944905
[4-(imidazo[1,5-a]pyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 167879033
cyclohexyl-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 8944781
piperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 25353337
[(2S)-4-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 40863037
[(2S)-4-(3-fluoro-4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8945061
piperidin-1-yl-[(2S)-4-[4-(propan-2-yloxymethyl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 8945068
[(2S)-4-(2H-chromene-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 9393976

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S)-4-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone (CID 8944812) is [(2S)-4-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S)-4-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S)-4-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone is O=C([C@@H]1CN(C(=O)c2ccc(Cl)nc2)c2ccccc2O1)N1CCCCC1.
What is the InChIKey of [(2S)-4-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is SOUWKEPYECWBNP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c21-18-9-8-14(12-22-18)19(25)24-13-17(20(26)23-10-4-1-5-11-23)27-16-7-3-2-6-15(16)24/h2-3,6-9,12,17H,1,4-5,10-11,13H2/t17-/m0/s1.
What are the key properties of [(2S)-4-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
[(2S)-4-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 385.85 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 8944812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).