1'-(pyridine-3-carbonyl)spiro[1,4-dihydro-2,4-benzoxazepine-3,3'-pyrrolidine]-5-one

C18H17N3O3 — CID 134795257

IUPAC1'-(pyridine-3-carbonyl)spiro[1,4-dihydro-2,4-benzoxazepine-3,3'-pyrrolidine]-5-one
SMILESO=C1NC2(CCN(C(=O)c3cccnc3)C2)OCc2ccccc21
InChIInChI=1S/C18H17N3O3/c22-16-15-6-2-1-4-14(15)11-24-18(20-16)7-9-21(12-18)17(23)13-5-3-8-19-10-13/h1-6,8,10H,7,9,11-12H2,(H,20,22)
InChIKeyDQFVPWLFYIGUOD-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.58
Rot. Bonds1

About 1'-(pyridine-3-carbonyl)spiro[1,4-dihydro-2,4-benzoxazepine-3,3'-pyrrolidine]-5-one

1'-(pyridine-3-carbonyl)spiro[1,4-dihydro-2,4-benzoxazepine-3,3'-pyrrolidine]-5-one (PubChem CID 134795257) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1'-(pyridine-3-carbonyl)spiro[1,4-dihydro-2,4-benzoxazepine-3,3'-pyrrolidine]-5-one.

Molecular Properties

Compound Name1'-(pyridine-3-carbonyl)spiro[1,4-dihydro-2,4-benzoxazepine-3,3'-pyrrolidine]-5-one
PubChem CID134795257
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name1'-(pyridine-3-carbonyl)spiro[1,4-dihydro-2,4-benzoxazepine-3,3'-pyrrolidine]-5-one
SMILESO=C1NC2(CCN(C(=O)c3cccnc3)C2)OCc2ccccc21
InChIInChI=1S/C18H17N3O3/c22-16-15-6-2-1-4-14(15)11-24-18(20-16)7-9-21(12-18)17(23)13-5-3-8-19-10-13/h1-6,8,10H,7,9,11-12H2,(H,20,22)
InChIKeyDQFVPWLFYIGUOD-UHFFFAOYSA-N
XLogP1.58
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(pyridine-3-carbonyl)spiro[1,4-dihydro-2,4-benzoxazepine-3,3'-pyrrolidine]-5-one?
The IUPAC name of 1'-(pyridine-3-carbonyl)spiro[1,4-dihydro-2,4-benzoxazepine-3,3'-pyrrolidine]-5-one (CID 134795257) is 1'-(pyridine-3-carbonyl)spiro[1,4-dihydro-2,4-benzoxazepine-3,3'-pyrrolidine]-5-one.
What is the SMILES notation for 1'-(pyridine-3-carbonyl)spiro[1,4-dihydro-2,4-benzoxazepine-3,3'-pyrrolidine]-5-one?
The canonical SMILES for 1'-(pyridine-3-carbonyl)spiro[1,4-dihydro-2,4-benzoxazepine-3,3'-pyrrolidine]-5-one is O=C1NC2(CCN(C(=O)c3cccnc3)C2)OCc2ccccc21.
What is the InChIKey of 1'-(pyridine-3-carbonyl)spiro[1,4-dihydro-2,4-benzoxazepine-3,3'-pyrrolidine]-5-one?
The InChIKey is DQFVPWLFYIGUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c22-16-15-6-2-1-4-14(15)11-24-18(20-16)7-9-21(12-18)17(23)13-5-3-8-19-10-13/h1-6,8,10H,7,9,11-12H2,(H,20,22).
What are the key properties of 1'-(pyridine-3-carbonyl)spiro[1,4-dihydro-2,4-benzoxazepine-3,3'-pyrrolidine]-5-one?
1'-(pyridine-3-carbonyl)spiro[1,4-dihydro-2,4-benzoxazepine-3,3'-pyrrolidine]-5-one has a molecular weight of 323.35 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(pyridine-3-carbonyl)spiro[1,4-dihydro-2,4-benzoxazepine-3,3'-pyrrolidine]-5-one is sourced from PubChem (CID 134795257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).