1-cycloheptyl-3-cyclooctyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine

C25H43FN6O — CID 69207117

IUPAC1-cycloheptyl-3-cyclooctyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine
SMILESCOc1cccc(N2C(N)N(C3CCCCCCC3)C(N)N(C3CCCCCC3)C2N)c1F
InChIInChI=1S/C25H43FN6O/c1-33-21-17-11-16-20(22(21)26)32-24(28)30(18-12-7-3-2-4-8-13-18)23(27)31(25(32)29)19-14-9-5-6-10-15-19/h11,16-19,23-25H,2-10,12-15,27-29H2,1H3
InChIKeyIBLWCKSZZDDMFZ-UHFFFAOYSA-N
MW462.66 g/mol
LogP3.82
Rot. Bonds4

About 1-cycloheptyl-3-cyclooctyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine

1-cycloheptyl-3-cyclooctyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine (PubChem CID 69207117) has the molecular formula C25H43FN6O and a molecular weight of 462.66 g/mol. Its IUPAC name is 1-cycloheptyl-3-cyclooctyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine.

Molecular Properties

Compound Name1-cycloheptyl-3-cyclooctyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine
PubChem CID69207117
Molecular FormulaC25H43FN6O
Molecular Weight462.66 g/mol
Exact Mass462.35
IUPAC Name1-cycloheptyl-3-cyclooctyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine
SMILESCOc1cccc(N2C(N)N(C3CCCCCCC3)C(N)N(C3CCCCCC3)C2N)c1F
InChIInChI=1S/C25H43FN6O/c1-33-21-17-11-16-20(22(21)26)32-24(28)30(18-12-7-3-2-4-8-13-18)23(27)31(25(32)29)19-14-9-5-6-10-15-19/h11,16-19,23-25H,2-10,12-15,27-29H2,1H3
InChIKeyIBLWCKSZZDDMFZ-UHFFFAOYSA-N
XLogP3.82
TPSA97.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-cycloheptyl-3-cyclooctyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine with MolForge

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Related Compounds

1-(3-Methoxyphenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3218070
N-Cyclooctyl-N'-(3-methoxyphenyl)urea
CID 17267106
5-Cyclohexyl-1-(3-methoxyphenyl)-1,3,5-triazinane-2-thione
CID 944146
1-(3-Methoxyphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 3217890
1-(1-(Cyclooctenylmethyl)piperidin-4-yl)-3-(3-(trifluoromethoxy)phenyl)urea
CID 44426912
4-[butyl(methyl)amino]-N-(3-methoxyphenyl)piperidine-1-carbothioamide
CID 4105408
3-Acetylamino-9-aza-bicyclo[3.3.1]nonane-9-carboxylic acid (3-methoxy-phenyl)-amide
CID 24746860
N-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-N'-(3-methoxyphenyl)urea
CID 3237323
1-(3-Methoxyphenyl)piperidin-4-amine
CID 24703051
4-[sec-butyl(methyl)amino]-N-(3-methoxyphenyl)piperidine-1-carbothioamide
CID 3331187
N-[2-(Dimethylamino)ethyl]-4-(3-methoxyphenyl)-1-piperazinecarboxamide
CID 14763471
3-[4-[2-[4-(2-Fluoro-3-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
CID 171492446

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-cyclooctyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine?
The IUPAC name of 1-cycloheptyl-3-cyclooctyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine (CID 69207117) is 1-cycloheptyl-3-cyclooctyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine.
What is the SMILES notation for 1-cycloheptyl-3-cyclooctyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine?
The canonical SMILES for 1-cycloheptyl-3-cyclooctyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine is COc1cccc(N2C(N)N(C3CCCCCCC3)C(N)N(C3CCCCCC3)C2N)c1F.
What is the InChIKey of 1-cycloheptyl-3-cyclooctyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine?
The InChIKey is IBLWCKSZZDDMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43FN6O/c1-33-21-17-11-16-20(22(21)26)32-24(28)30(18-12-7-3-2-4-8-13-18)23(27)31(25(32)29)19-14-9-5-6-10-15-19/h11,16-19,23-25H,2-10,12-15,27-29H2,1H3.
What are the key properties of 1-cycloheptyl-3-cyclooctyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine?
1-cycloheptyl-3-cyclooctyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine has a molecular weight of 462.66 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-cyclooctyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine is sourced from PubChem (CID 69207117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).