3-[(3,4-dichlorophenyl)methyl]-8-[4-(5-methyltetrazol-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C23H22Cl2N6O3 — CID 44536542

About 3-[(3,4-dichlorophenyl)methyl]-8-[4-(5-methyltetrazol-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[(3,4-dichlorophenyl)methyl]-8-[4-(5-methyltetrazol-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 44536542) has the molecular formula C23H22Cl2N6O3 and a molecular weight of 501.37 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-8-[4-(5-methyltetrazol-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 3-[(3,4-dichlorophenyl)methyl]-8-[4-(5-methyltetrazol-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 44536542
• Molecular Formula: C23H22Cl2N6O3
• Molecular Weight: 501.37 g/mol
• Exact Mass: 500.11
• IUPAC Name: 3-[(3,4-dichlorophenyl)methyl]-8-[4-(5-methyltetrazol-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: Cc1nnnn1-c1ccc(C(=O)N2CCC3(CC2)CN(Cc2ccc(Cl)c(Cl)c2)C(=O)O3)cc1
• InChI: InChI=1S/C23H22Cl2N6O3/c1-15-26-27-28-31(15)18-5-3-17(4-6-18)21(32)29-10-8-23(9-11-29)14-30(22(33)34-23)13-16-2-7-19(24)20(25)12-16/h2-7,12H,8-11,13-14H2,1H3
• InChIKey: NVHVXKWLQWHNCQ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 93.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.37
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-8-[4-(5-methyltetrazol-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-8-[4-(5-methyltetrazol-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 44536542) is 3-[(3,4-dichlorophenyl)methyl]-8-[4-(5-methyltetrazol-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-8-[4-(5-methyltetrazol-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-8-[4-(5-methyltetrazol-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is Cc1nnnn1-c1ccc(C(=O)N2CCC3(CC2)CN(Cc2ccc(Cl)c(Cl)c2)C(=O)O3)cc1.

What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-8-[4-(5-methyltetrazol-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is NVHVXKWLQWHNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N6O3/c1-15-26-27-28-31(15)18-5-3-17(4-6-18)21(32)29-10-8-23(9-11-29)14-30(22(33)34-23)13-16-2-7-19(24)20(25)12-16/h2-7,12H,8-11,13-14H2,1H3.

What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-8-[4-(5-methyltetrazol-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

3-[(3,4-dichlorophenyl)methyl]-8-[4-(5-methyltetrazol-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 501.37 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,4-dichlorophenyl)methyl]-8-[4-(5-methyltetrazol-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 44536542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).