1-[2,3-bis(4-fluorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-6-yl]-3-cyclopropylurea

C24H40F2N4O — CID 167080265

IUPAC1-[2,3-bis(4-fluorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-6-yl]-3-cyclopropylurea
SMILESO=C(NC1CC1)NC1CCC2NC(C3CCC(F)CC3)C(C3CCC(F)CC3)NC2C1
InChIInChI=1S/C24H40F2N4O/c25-16-5-1-14(2-6-16)22-23(15-3-7-17(26)8-4-15)30-21-13-19(11-12-20(21)29-22)28-24(31)27-18-9-10-18/h14-23,29-30H,1-13H2,(H2,27,28,31)
InChIKeyNCJGXOJBGVODRV-UHFFFAOYSA-N
MW438.61 g/mol
LogP3.72
Rot. Bonds4

About 1-[2,3-bis(4-fluorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-6-yl]-3-cyclopropylurea

1-[2,3-bis(4-fluorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-6-yl]-3-cyclopropylurea (PubChem CID 167080265) has the molecular formula C24H40F2N4O and a molecular weight of 438.61 g/mol. Its IUPAC name is 1-[2,3-bis(4-fluorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-6-yl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[2,3-bis(4-fluorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-6-yl]-3-cyclopropylurea
PubChem CID167080265
Molecular FormulaC24H40F2N4O
Molecular Weight438.61 g/mol
Exact Mass438.32
IUPAC Name1-[2,3-bis(4-fluorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-6-yl]-3-cyclopropylurea
SMILESO=C(NC1CC1)NC1CCC2NC(C3CCC(F)CC3)C(C3CCC(F)CC3)NC2C1
InChIInChI=1S/C24H40F2N4O/c25-16-5-1-14(2-6-16)22-23(15-3-7-17(26)8-4-15)30-21-13-19(11-12-20(21)29-22)28-24(31)27-18-9-10-18/h14-23,29-30H,1-13H2,(H2,27,28,31)
InChIKeyNCJGXOJBGVODRV-UHFFFAOYSA-N
XLogP3.72
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorocyclohexyl)-3-methylurea
CID 130670834
1-(4-fluorocyclohexyl)-3-methoxyurea
CID 130657399
1,3-bis(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazol-3-yl)urea
CID 170906486
N-(3-fluorocyclopentyl)-3-methylbut-2-enamide
CID 126992672
5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid
CID 170906443
1-(3-aminocyclobutyl)-3-cyclopropylurea
CID 62700809
1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea
CID 115673028
1,3-bis[4-(carbamoylamino)cyclohexyl]urea
CID 163452854
1-cyclopropyl-3-[(3R)-pyrrolidin-3-yl]urea
CID 79686058
N-(3-fluorocyclopentyl)-2,2-dimethylpropanamide
CID 126992134
(1S,3S,5S)-N-cyclopropyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 130878717
(2R,3S)-N-cyclopentyl-3-cyclopropylaziridine-2-carboxamide
CID 170054921

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(4-fluorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-6-yl]-3-cyclopropylurea?
The IUPAC name of 1-[2,3-bis(4-fluorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-6-yl]-3-cyclopropylurea (CID 167080265) is 1-[2,3-bis(4-fluorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-6-yl]-3-cyclopropylurea.
What is the SMILES notation for 1-[2,3-bis(4-fluorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-6-yl]-3-cyclopropylurea?
The canonical SMILES for 1-[2,3-bis(4-fluorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-6-yl]-3-cyclopropylurea is O=C(NC1CC1)NC1CCC2NC(C3CCC(F)CC3)C(C3CCC(F)CC3)NC2C1.
What is the InChIKey of 1-[2,3-bis(4-fluorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-6-yl]-3-cyclopropylurea?
The InChIKey is NCJGXOJBGVODRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40F2N4O/c25-16-5-1-14(2-6-16)22-23(15-3-7-17(26)8-4-15)30-21-13-19(11-12-20(21)29-22)28-24(31)27-18-9-10-18/h14-23,29-30H,1-13H2,(H2,27,28,31).
What are the key properties of 1-[2,3-bis(4-fluorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-6-yl]-3-cyclopropylurea?
1-[2,3-bis(4-fluorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-6-yl]-3-cyclopropylurea has a molecular weight of 438.61 g/mol, XLogP of 3.72, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(4-fluorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-6-yl]-3-cyclopropylurea is sourced from PubChem (CID 167080265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).