(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one

C30H39FN4O2 — CID 135497885

IUPAC(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)/C(=N/C2CCCCC2)NC(=O)N3c2cccc(F)c2)c1
InChIInChI=1S/C30H39FN4O2/c1-21(2)37-27-14-7-9-23(17-27)20-34-16-15-30(19-22(34)3)28(32-25-11-5-4-6-12-25)33-29(36)35(30)26-13-8-10-24(31)18-26/h7-10,13-14,17-18,21-22,25H,4-6,11-12,15-16,19-20H2,1-3H3,(H,32,33,36)/t22-,30+/m0/s1
InChIKeySJJJVICRKXNFKM-SMSORMJASA-N
MW506.67 g/mol
LogP6.30
Rot. Bonds6

About (5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one

(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 135497885) has the molecular formula C30H39FN4O2 and a molecular weight of 506.67 g/mol. Its IUPAC name is (5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID135497885
Molecular FormulaC30H39FN4O2
Molecular Weight506.67 g/mol
Exact Mass506.31
IUPAC Name(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)/C(=N/C2CCCCC2)NC(=O)N3c2cccc(F)c2)c1
InChIInChI=1S/C30H39FN4O2/c1-21(2)37-27-14-7-9-23(17-27)20-34-16-15-30(19-22(34)3)28(32-25-11-5-4-6-12-25)33-29(36)35(30)26-13-8-10-24(31)18-26/h7-10,13-14,17-18,21-22,25H,4-6,11-12,15-16,19-20H2,1-3H3,(H,32,33,36)/t22-,30+/m0/s1
InChIKeySJJJVICRKXNFKM-SMSORMJASA-N
XLogP6.30
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of (5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one (CID 135497885) is (5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for (5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for (5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one is CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)/C(=N/C2CCCCC2)NC(=O)N3c2cccc(F)c2)c1.
What is the InChIKey of (5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is SJJJVICRKXNFKM-SMSORMJASA-N. The full InChI is InChI=1S/C30H39FN4O2/c1-21(2)37-27-14-7-9-23(17-27)20-34-16-15-30(19-22(34)3)28(32-25-11-5-4-6-12-25)33-29(36)35(30)26-13-8-10-24(31)18-26/h7-10,13-14,17-18,21-22,25H,4-6,11-12,15-16,19-20H2,1-3H3,(H,32,33,36)/t22-,30+/m0/s1.
What are the key properties of (5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 506.67 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 135497885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).