1'-(4-chloro-1H-pyrazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one

C17H17ClN4O3 — CID 110245238

IUPAC1'-(4-chloro-1H-pyrazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
SMILESO=C1NCC2(CCCN(C(=O)c3[nH]ncc3Cl)C2)Oc2ccccc21
InChIInChI=1S/C17H17ClN4O3/c18-12-8-20-21-14(12)16(24)22-7-3-6-17(10-22)9-19-15(23)11-4-1-2-5-13(11)25-17/h1-2,4-5,8H,3,6-7,9-10H2,(H,19,23)(H,20,21)
InChIKeyUPJPFUUZNYHFMX-UHFFFAOYSA-N
MW360.80 g/mol
LogP1.86
Rot. Bonds1

About 1'-(4-chloro-1H-pyrazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one

1'-(4-chloro-1H-pyrazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one (PubChem CID 110245238) has the molecular formula C17H17ClN4O3 and a molecular weight of 360.80 g/mol. Its IUPAC name is 1'-(4-chloro-1H-pyrazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one.

Molecular Properties

Compound Name1'-(4-chloro-1H-pyrazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
PubChem CID110245238
Molecular FormulaC17H17ClN4O3
Molecular Weight360.80 g/mol
Exact Mass360.10
IUPAC Name1'-(4-chloro-1H-pyrazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
SMILESO=C1NCC2(CCCN(C(=O)c3[nH]ncc3Cl)C2)Oc2ccccc21
InChIInChI=1S/C17H17ClN4O3/c18-12-8-20-21-14(12)16(24)22-7-3-6-17(10-22)9-19-15(23)11-4-1-2-5-13(11)25-17/h1-2,4-5,8H,3,6-7,9-10H2,(H,19,23)(H,20,21)
InChIKeyUPJPFUUZNYHFMX-UHFFFAOYSA-N
XLogP1.86
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1'-(4-chloro-1H-pyrazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1'-(4-chloro-1H-pyrazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
The IUPAC name of 1'-(4-chloro-1H-pyrazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one (CID 110245238) is 1'-(4-chloro-1H-pyrazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one.
What is the SMILES notation for 1'-(4-chloro-1H-pyrazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
The canonical SMILES for 1'-(4-chloro-1H-pyrazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one is O=C1NCC2(CCCN(C(=O)c3[nH]ncc3Cl)C2)Oc2ccccc21.
What is the InChIKey of 1'-(4-chloro-1H-pyrazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
The InChIKey is UPJPFUUZNYHFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3/c18-12-8-20-21-14(12)16(24)22-7-3-6-17(10-22)9-19-15(23)11-4-1-2-5-13(11)25-17/h1-2,4-5,8H,3,6-7,9-10H2,(H,19,23)(H,20,21).
What are the key properties of 1'-(4-chloro-1H-pyrazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
1'-(4-chloro-1H-pyrazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one has a molecular weight of 360.80 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-chloro-1H-pyrazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one is sourced from PubChem (CID 110245238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).