8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-nitrophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C30H31FN4O4 — CID 15121338

IUPAC8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-nitrophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C(CCCN1CCC2(CC1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)CN2c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C30H31FN4O4/c31-25-12-10-24(11-13-25)28(36)7-4-18-32-19-16-30(17-20-32)29(37)33(22-34(30)26-5-2-1-3-6-26)21-23-8-14-27(15-9-23)35(38)39/h1-3,5-6,8-15H,4,7,16-22H2
InChIKeyLUQXMQICZKCESV-UHFFFAOYSA-N
MW530.60 g/mol
LogP5.04
Rot. Bonds9

About 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-nitrophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-nitrophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 15121338) has the molecular formula C30H31FN4O4 and a molecular weight of 530.60 g/mol. Its IUPAC name is 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-nitrophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-nitrophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID15121338
Molecular FormulaC30H31FN4O4
Molecular Weight530.60 g/mol
Exact Mass530.23
IUPAC Name8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-nitrophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C(CCCN1CCC2(CC1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)CN2c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C30H31FN4O4/c31-25-12-10-24(11-13-25)28(36)7-4-18-32-19-16-30(17-20-32)29(37)33(22-34(30)26-5-2-1-3-6-26)21-23-8-14-27(15-9-23)35(38)39/h1-3,5-6,8-15H,4,7,16-22H2
InChIKeyLUQXMQICZKCESV-UHFFFAOYSA-N
XLogP5.04
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-nitrophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-nitrophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 15121338) is 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-nitrophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-nitrophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-nitrophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C(CCCN1CCC2(CC1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)CN2c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-nitrophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is LUQXMQICZKCESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O4/c31-25-12-10-24(11-13-25)28(36)7-4-18-32-19-16-30(17-20-32)29(37)33(22-34(30)26-5-2-1-3-6-26)21-23-8-14-27(15-9-23)35(38)39/h1-3,5-6,8-15H,4,7,16-22H2.
What are the key properties of 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-nitrophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-nitrophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 530.60 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[(4-nitrophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 15121338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).