(7R)-4-cyclohexylimino-8-[(2,2-dimethyl-1H-quinolin-8-yl)methyl]-7-ethynyl-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one

C33H38FN5O — CID 143398324

About (7R)-4-cyclohexylimino-8-[(2,2-dimethyl-1H-quinolin-8-yl)methyl]-7-ethynyl-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one

(7R)-4-cyclohexylimino-8-[(2,2-dimethyl-1H-quinolin-8-yl)methyl]-7-ethynyl-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 143398324) has the molecular formula C33H38FN5O and a molecular weight of 539.70 g/mol. Its IUPAC name is (7R)-4-cyclohexylimino-8-[(2,2-dimethyl-1H-quinolin-8-yl)methyl]-7-ethynyl-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: (7R)-4-cyclohexylimino-8-[(2,2-dimethyl-1H-quinolin-8-yl)methyl]-7-ethynyl-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one
• PubChem CID: 143398324
• Molecular Formula: C33H38FN5O
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.31
• IUPAC Name: (7R)-4-cyclohexylimino-8-[(2,2-dimethyl-1H-quinolin-8-yl)methyl]-7-ethynyl-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one
• SMILES: C#C[C@H]1CC2(CCN1Cc1cccc3c1NC(C)(C)C=C3)/C(=N/C1CCCCC1)NC(=O)N2c1cccc(F)c1
• InChI: InChI=1S/C33H38FN5O/c1-4-27-21-33(18-19-38(27)22-24-11-8-10-23-16-17-32(2,3)37-29(23)24)30(35-26-13-6-5-7-14-26)36-31(40)39(33)28-15-9-12-25(34)20-28/h1,8-12,15-17,20,26-27,37H,5-7,13-14,18-19,21-22H2,2-3H3,(H,35,36,40)/t27-,33?/m0/s1
• InChIKey: GFPZLRWTDUBVJS-GFDSEFBSSA-N
• XLogP: 6.34
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R)-4-cyclohexylimino-8-[(2,2-dimethyl-1H-quinolin-8-yl)methyl]-7-ethynyl-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one?

The IUPAC name of (7R)-4-cyclohexylimino-8-[(2,2-dimethyl-1H-quinolin-8-yl)methyl]-7-ethynyl-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 143398324) is (7R)-4-cyclohexylimino-8-[(2,2-dimethyl-1H-quinolin-8-yl)methyl]-7-ethynyl-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one.

What is the SMILES notation for (7R)-4-cyclohexylimino-8-[(2,2-dimethyl-1H-quinolin-8-yl)methyl]-7-ethynyl-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one?

The canonical SMILES for (7R)-4-cyclohexylimino-8-[(2,2-dimethyl-1H-quinolin-8-yl)methyl]-7-ethynyl-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one is C#C[C@H]1CC2(CCN1Cc1cccc3c1NC(C)(C)C=C3)/C(=N/C1CCCCC1)NC(=O)N2c1cccc(F)c1.

What is the InChIKey of (7R)-4-cyclohexylimino-8-[(2,2-dimethyl-1H-quinolin-8-yl)methyl]-7-ethynyl-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one?

The InChIKey is GFPZLRWTDUBVJS-GFDSEFBSSA-N. The full InChI is InChI=1S/C33H38FN5O/c1-4-27-21-33(18-19-38(27)22-24-11-8-10-23-16-17-32(2,3)37-29(23)24)30(35-26-13-6-5-7-14-26)36-31(40)39(33)28-15-9-12-25(34)20-28/h1,8-12,15-17,20,26-27,37H,5-7,13-14,18-19,21-22H2,2-3H3,(H,35,36,40)/t27-,33?/m0/s1.

What are the key properties of (7R)-4-cyclohexylimino-8-[(2,2-dimethyl-1H-quinolin-8-yl)methyl]-7-ethynyl-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one?

(7R)-4-cyclohexylimino-8-[(2,2-dimethyl-1H-quinolin-8-yl)methyl]-7-ethynyl-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 539.70 g/mol, XLogP of 6.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-4-cyclohexylimino-8-[(2,2-dimethyl-1H-quinolin-8-yl)methyl]-7-ethynyl-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 143398324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).