(5R,7S)-4-[(1S,2S)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;(5R,7S)-4-[(1R,2R)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;methane

C41H56F4N8O2 — CID 160765586

IUPAC(5R,7S)-4-[(1S,2S)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;(5R,7S)-4-[(1R,2R)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;methane
SMILESC.C[C@H]1C[C@]2(CCN1)/C(=N/[C@@H]1CCCC[C@H]1F)NC(=O)N2c1cccc(F)c1.C[C@H]1C[C@]2(CCN1)/C(=N/[C@H]1CCCC[C@@H]1F)NC(=O)N2c1cccc(F)c1
InChIInChI=1S/2C20H26F2N4O.CH4/c2*1-13-12-20(9-10-23-13)18(24-17-8-3-2-7-16(17)22)25-19(27)26(20)15-6-4-5-14(21)11-15;/h2*4-6,11,13,16-17,23H,2-3,7-10,12H2,1H3,(H,24,25,27);1H4/t13-,16+,17+,20+;13-,16-,17-,20+;/m00./s1
InChIKeyRYQIYBVYNNKREE-LNZGBBGFSA-N
MW768.95 g/mol
LogP7.73
Rot. Bonds4

About (5R,7S)-4-[(1S,2S)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;(5R,7S)-4-[(1R,2R)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;methane

(5R,7S)-4-[(1S,2S)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;(5R,7S)-4-[(1R,2R)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;methane (PubChem CID 160765586) has the molecular formula C41H56F4N8O2 and a molecular weight of 768.95 g/mol. Its IUPAC name is (5R,7S)-4-[(1S,2S)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;(5R,7S)-4-[(1R,2R)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;methane.

Molecular Properties

Compound Name(5R,7S)-4-[(1S,2S)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;(5R,7S)-4-[(1R,2R)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;methane
PubChem CID160765586
Molecular FormulaC41H56F4N8O2
Molecular Weight768.95 g/mol
Exact Mass768.45
IUPAC Name(5R,7S)-4-[(1S,2S)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;(5R,7S)-4-[(1R,2R)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;methane
SMILESC.C[C@H]1C[C@]2(CCN1)/C(=N/[C@@H]1CCCC[C@H]1F)NC(=O)N2c1cccc(F)c1.C[C@H]1C[C@]2(CCN1)/C(=N/[C@H]1CCCC[C@@H]1F)NC(=O)N2c1cccc(F)c1
InChIInChI=1S/2C20H26F2N4O.CH4/c2*1-13-12-20(9-10-23-13)18(24-17-8-3-2-7-16(17)22)25-19(27)26(20)15-6-4-5-14(21)11-15;/h2*4-6,11,13,16-17,23H,2-3,7-10,12H2,1H3,(H,24,25,27);1H4/t13-,16+,17+,20+;13-,16-,17-,20+;/m00./s1
InChIKeyRYQIYBVYNNKREE-LNZGBBGFSA-N
XLogP7.73
TPSA113.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.95
LogP ≤ 57.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R,7S)-4-[(1S,2S)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;(5R,7S)-4-[(1R,2R)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamate
CID 136655278
2-[(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl-dimethylsulfanium
CID 154553167
(5R,7S)-8-benzyl-1-(3-fluorophenyl)-7-methyl-4-spiro[2.5]octan-6-ylimino-1,3,8-triazaspiro[4.5]decan-2-one
CID 135416370
(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
(5R,7S)-4-cyclobutylimino-1-(3-fluorophenyl)-7-methyl-8-[[3-[(1R,2S)-2-methylcyclopropyl]oxyphenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride
CID 173018933
[8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamic acid
CID 173115388
4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-nitrosophenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 136592841
(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
(5R,7R)-1-(3-bromophenyl)-8-(cyclobutylmethyl)-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride
CID 173018879
4-cyclopentylimino-1-(3,5-difluorophenyl)-7-[(1-methylpyrrol-2-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one
CID 137298809
1-(3-fluorophenyl)-4-methyl-1,5-diazocan-2-one
CID 117015126
4-cyclohexylimino-8-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-2-one
CID 135409198

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-4-[(1S,2S)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;(5R,7S)-4-[(1R,2R)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;methane?
The IUPAC name of (5R,7S)-4-[(1S,2S)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;(5R,7S)-4-[(1R,2R)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;methane (CID 160765586) is (5R,7S)-4-[(1S,2S)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;(5R,7S)-4-[(1R,2R)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;methane.
What is the SMILES notation for (5R,7S)-4-[(1S,2S)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;(5R,7S)-4-[(1R,2R)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;methane?
The canonical SMILES for (5R,7S)-4-[(1S,2S)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;(5R,7S)-4-[(1R,2R)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;methane is C.C[C@H]1C[C@]2(CCN1)/C(=N/[C@@H]1CCCC[C@H]1F)NC(=O)N2c1cccc(F)c1.C[C@H]1C[C@]2(CCN1)/C(=N/[C@H]1CCCC[C@@H]1F)NC(=O)N2c1cccc(F)c1.
What is the InChIKey of (5R,7S)-4-[(1S,2S)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;(5R,7S)-4-[(1R,2R)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;methane?
The InChIKey is RYQIYBVYNNKREE-LNZGBBGFSA-N. The full InChI is InChI=1S/2C20H26F2N4O.CH4/c2*1-13-12-20(9-10-23-13)18(24-17-8-3-2-7-16(17)22)25-19(27)26(20)15-6-4-5-14(21)11-15;/h2*4-6,11,13,16-17,23H,2-3,7-10,12H2,1H3,(H,24,25,27);1H4/t13-,16+,17+,20+;13-,16-,17-,20+;/m00./s1.
What are the key properties of (5R,7S)-4-[(1S,2S)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;(5R,7S)-4-[(1R,2R)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;methane?
(5R,7S)-4-[(1S,2S)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;(5R,7S)-4-[(1R,2R)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;methane has a molecular weight of 768.95 g/mol, XLogP of 7.73, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-4-[(1S,2S)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;(5R,7S)-4-[(1R,2R)-2-fluorocyclohexyl]imino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;methane is sourced from PubChem (CID 160765586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).