7-chloro-4'-(3-oxopiperazine-1-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one

C19H22ClN3O4 — CID 92571870

IUPAC7-chloro-4'-(3-oxopiperazine-1-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one
SMILESO=C1CN(C(=O)C2CCC3(CC2)CNC(=O)c2cc(Cl)ccc2O3)CCN1
InChIInChI=1S/C19H22ClN3O4/c20-13-1-2-15-14(9-13)17(25)22-11-19(27-15)5-3-12(4-6-19)18(26)23-8-7-21-16(24)10-23/h1-2,9,12H,3-8,10-11H2,(H,21,24)(H,22,25)
InChIKeyBLMKNBXWGJQXRY-UHFFFAOYSA-N
MW391.86 g/mol
LogP1.35
Rot. Bonds1

About 7-chloro-4'-(3-oxopiperazine-1-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one

7-chloro-4'-(3-oxopiperazine-1-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one (PubChem CID 92571870) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is 7-chloro-4'-(3-oxopiperazine-1-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one.

Molecular Properties

Compound Name7-chloro-4'-(3-oxopiperazine-1-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one
PubChem CID92571870
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name7-chloro-4'-(3-oxopiperazine-1-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one
SMILESO=C1CN(C(=O)C2CCC3(CC2)CNC(=O)c2cc(Cl)ccc2O3)CCN1
InChIInChI=1S/C19H22ClN3O4/c20-13-1-2-15-14(9-13)17(25)22-11-19(27-15)5-3-12(4-6-19)18(26)23-8-7-21-16(24)10-23/h1-2,9,12H,3-8,10-11H2,(H,21,24)(H,22,25)
InChIKeyBLMKNBXWGJQXRY-UHFFFAOYSA-N
XLogP1.35
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4'-(3-oxopiperazine-1-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one?
The IUPAC name of 7-chloro-4'-(3-oxopiperazine-1-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one (CID 92571870) is 7-chloro-4'-(3-oxopiperazine-1-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one.
What is the SMILES notation for 7-chloro-4'-(3-oxopiperazine-1-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one?
The canonical SMILES for 7-chloro-4'-(3-oxopiperazine-1-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one is O=C1CN(C(=O)C2CCC3(CC2)CNC(=O)c2cc(Cl)ccc2O3)CCN1.
What is the InChIKey of 7-chloro-4'-(3-oxopiperazine-1-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one?
The InChIKey is BLMKNBXWGJQXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c20-13-1-2-15-14(9-13)17(25)22-11-19(27-15)5-3-12(4-6-19)18(26)23-8-7-21-16(24)10-23/h1-2,9,12H,3-8,10-11H2,(H,21,24)(H,22,25).
What are the key properties of 7-chloro-4'-(3-oxopiperazine-1-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one?
7-chloro-4'-(3-oxopiperazine-1-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one has a molecular weight of 391.86 g/mol, XLogP of 1.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4'-(3-oxopiperazine-1-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one is sourced from PubChem (CID 92571870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).