1'-(6-chloropyridine-3-carbonyl)-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one

C25H22ClN3O3 — CID 134792424

IUPAC1'-(6-chloropyridine-3-carbonyl)-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one
SMILESO=C(c1ccc(Cl)nc1)N1CCC2(CC1)CC(=O)N(c1ccccc1)c1ccccc1O2
InChIInChI=1S/C25H22ClN3O3/c26-22-11-10-18(17-27-22)24(31)28-14-12-25(13-15-28)16-23(30)29(19-6-2-1-3-7-19)20-8-4-5-9-21(20)32-25/h1-11,17H,12-16H2
InChIKeyNWOKUHQQIKWNPE-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.86
Rot. Bonds2

About 1'-(6-chloropyridine-3-carbonyl)-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one

1'-(6-chloropyridine-3-carbonyl)-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one (PubChem CID 134792424) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is 1'-(6-chloropyridine-3-carbonyl)-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(6-chloropyridine-3-carbonyl)-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one
PubChem CID134792424
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Name1'-(6-chloropyridine-3-carbonyl)-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one
SMILESO=C(c1ccc(Cl)nc1)N1CCC2(CC1)CC(=O)N(c1ccccc1)c1ccccc1O2
InChIInChI=1S/C25H22ClN3O3/c26-22-11-10-18(17-27-22)24(31)28-14-12-25(13-15-28)16-23(30)29(19-6-2-1-3-7-19)20-8-4-5-9-21(20)32-25/h1-11,17H,12-16H2
InChIKeyNWOKUHQQIKWNPE-UHFFFAOYSA-N
XLogP4.86
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.86
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

(6-chloro-3-pyridinyl)-[3-[(2-phenylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methanone
CID 91341169
8-(6-chloropyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 60709573
1'-(4-propan-2-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734251
[(2S)-4-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944812
2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid
CID 7260656
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(6-chloro-3-pyridinyl)methanone
CID 26757204
1'-(2-chlorobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260534
(6-chloro-3-pyridinyl)-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methanone
CID 134062230
1'-(4-chlorobenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585858
8-(6-aminopyridine-3-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70726064
2-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]oxyacetic acid
CID 63869549
[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-(4-phenylpiperidin-1-yl)methanone
CID 134799605

Frequently Asked Questions

What is the IUPAC name of 1'-(6-chloropyridine-3-carbonyl)-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(6-chloropyridine-3-carbonyl)-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one (CID 134792424) is 1'-(6-chloropyridine-3-carbonyl)-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(6-chloropyridine-3-carbonyl)-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(6-chloropyridine-3-carbonyl)-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one is O=C(c1ccc(Cl)nc1)N1CCC2(CC1)CC(=O)N(c1ccccc1)c1ccccc1O2.
What is the InChIKey of 1'-(6-chloropyridine-3-carbonyl)-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one?
The InChIKey is NWOKUHQQIKWNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c26-22-11-10-18(17-27-22)24(31)28-14-12-25(13-15-28)16-23(30)29(19-6-2-1-3-7-19)20-8-4-5-9-21(20)32-25/h1-11,17H,12-16H2.
What are the key properties of 1'-(6-chloropyridine-3-carbonyl)-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one?
1'-(6-chloropyridine-3-carbonyl)-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one has a molecular weight of 447.92 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(6-chloropyridine-3-carbonyl)-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one is sourced from PubChem (CID 134792424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).