8-[2-(2-chlorobenzoyl)-1,3-dihydroisoindole-5-carbonyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one

C31H29ClFN3O3 — CID 46896798

IUPAC8-[2-(2-chlorobenzoyl)-1,3-dihydroisoindole-5-carbonyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C(c1ccc2c(c1)CN(C(=O)c1ccccc1Cl)C2)N1CCC2(CC1)CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C31H29ClFN3O3/c32-27-4-2-1-3-26(27)29(38)36-19-23-8-7-22(17-24(23)20-36)28(37)34-14-11-31(12-15-34)13-16-35(30(31)39)18-21-5-9-25(33)10-6-21/h1-10,17H,11-16,18-20H2
InChIKeySSCBRKRGTKXYQR-UHFFFAOYSA-N
MW546.04 g/mol
LogP5.29
Rot. Bonds4

About 8-[2-(2-chlorobenzoyl)-1,3-dihydroisoindole-5-carbonyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one

8-[2-(2-chlorobenzoyl)-1,3-dihydroisoindole-5-carbonyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 46896798) has the molecular formula C31H29ClFN3O3 and a molecular weight of 546.04 g/mol. Its IUPAC name is 8-[2-(2-chlorobenzoyl)-1,3-dihydroisoindole-5-carbonyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[2-(2-chlorobenzoyl)-1,3-dihydroisoindole-5-carbonyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID46896798
Molecular FormulaC31H29ClFN3O3
Molecular Weight546.04 g/mol
Exact Mass545.19
IUPAC Name8-[2-(2-chlorobenzoyl)-1,3-dihydroisoindole-5-carbonyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C(c1ccc2c(c1)CN(C(=O)c1ccccc1Cl)C2)N1CCC2(CC1)CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C31H29ClFN3O3/c32-27-4-2-1-3-26(27)29(38)36-19-23-8-7-22(17-24(23)20-36)28(37)34-14-11-31(12-15-34)13-16-35(30(31)39)18-21-5-9-25(33)10-6-21/h1-10,17H,11-16,18-20H2
InChIKeySSCBRKRGTKXYQR-UHFFFAOYSA-N
XLogP5.29
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.04
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(2-chlorobenzoyl)-1,3-dihydroisoindole-5-carbonyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[2-(2-chlorobenzoyl)-1,3-dihydroisoindole-5-carbonyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one (CID 46896798) is 8-[2-(2-chlorobenzoyl)-1,3-dihydroisoindole-5-carbonyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[2-(2-chlorobenzoyl)-1,3-dihydroisoindole-5-carbonyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[2-(2-chlorobenzoyl)-1,3-dihydroisoindole-5-carbonyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one is O=C(c1ccc2c(c1)CN(C(=O)c1ccccc1Cl)C2)N1CCC2(CC1)CCN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 8-[2-(2-chlorobenzoyl)-1,3-dihydroisoindole-5-carbonyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is SSCBRKRGTKXYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN3O3/c32-27-4-2-1-3-26(27)29(38)36-19-23-8-7-22(17-24(23)20-36)28(37)34-14-11-31(12-15-34)13-16-35(30(31)39)18-21-5-9-25(33)10-6-21/h1-10,17H,11-16,18-20H2.
What are the key properties of 8-[2-(2-chlorobenzoyl)-1,3-dihydroisoindole-5-carbonyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
8-[2-(2-chlorobenzoyl)-1,3-dihydroisoindole-5-carbonyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 546.04 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2-chlorobenzoyl)-1,3-dihydroisoindole-5-carbonyl]-2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 46896798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).