(1S,12R,13S)-18-cyclohexyl-17-oxa-3,10,18-triazapentacyclo[10.4.2.01,13.03,11.04,9]octadeca-4,6,8,10-tetraene

C20H25N3O — CID 42604561

IUPAC(1S,12R,13S)-18-cyclohexyl-17-oxa-3,10,18-triazapentacyclo[10.4.2.01,13.03,11.04,9]octadeca-4,6,8,10-tetraene
SMILESc1ccc2c(c1)nc1n2C[C@]23CCC[C@H]2[C@H]1N(C1CCCCC1)O3
InChIInChI=1S/C20H25N3O/c1-2-7-14(8-3-1)23-18-15-9-6-12-20(15,24-23)13-22-17-11-5-4-10-16(17)21-19(18)22/h4-5,10-11,14-15,18H,1-3,6-9,12-13H2/t15-,18+,20+/m0/s1
InChIKeyNNYMWCDPTGSAML-QKYXUNIQSA-N
MW323.44 g/mol
LogP4.21
Rot. Bonds1

About (1S,12R,13S)-18-cyclohexyl-17-oxa-3,10,18-triazapentacyclo[10.4.2.01,13.03,11.04,9]octadeca-4,6,8,10-tetraene

(1S,12R,13S)-18-cyclohexyl-17-oxa-3,10,18-triazapentacyclo[10.4.2.01,13.03,11.04,9]octadeca-4,6,8,10-tetraene (PubChem CID 42604561) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is (1S,12R,13S)-18-cyclohexyl-17-oxa-3,10,18-triazapentacyclo[10.4.2.01,13.03,11.04,9]octadeca-4,6,8,10-tetraene.

Molecular Properties

Compound Name(1S,12R,13S)-18-cyclohexyl-17-oxa-3,10,18-triazapentacyclo[10.4.2.01,13.03,11.04,9]octadeca-4,6,8,10-tetraene
PubChem CID42604561
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name(1S,12R,13S)-18-cyclohexyl-17-oxa-3,10,18-triazapentacyclo[10.4.2.01,13.03,11.04,9]octadeca-4,6,8,10-tetraene
SMILESc1ccc2c(c1)nc1n2C[C@]23CCC[C@H]2[C@H]1N(C1CCCCC1)O3
InChIInChI=1S/C20H25N3O/c1-2-7-14(8-3-1)23-18-15-9-6-12-20(15,24-23)13-22-17-11-5-4-10-16(17)21-19(18)22/h4-5,10-11,14-15,18H,1-3,6-9,12-13H2/t15-,18+,20+/m0/s1
InChIKeyNNYMWCDPTGSAML-QKYXUNIQSA-N
XLogP4.21
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,12R,13S)-18-cyclohexyl-17-oxa-3,10,18-triazapentacyclo[10.4.2.01,13.03,11.04,9]octadeca-4,6,8,10-tetraene 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

(2R,5S,9R)-3-cyclohexyl-4-oxa-3,11,18-triazapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-1(18),12,14,16-tetraene
CID 42604562
4-chloro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole
CID 12515598
3-cycloheptyl-1-(1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
CID 17229349
(3S)-spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 121320376
1-cyclohexyl-2-[6-(1-cyclohexylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;vanadium;trichloride
CID 173243403
(3S)-3-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 138979401
1-[(2-chlorocyclopropyl)methyl]-2-cyclohexylbenzimidazole
CID 18878714
1-cyclopropyl-2-(2,3-dihydro-1H-indol-3-yl)benzimidazole
CID 80564740
1-(1-cyclopropylbenzimidazol-2-yl)cycloheptan-1-amine
CID 61291804
2-(1-cyclohexylbenzimidazol-2-yl)acetonitrile
CID 63638067
1-[[1-[(2-aminobenzimidazol-1-yl)methyl]cyclohexyl]methyl]benzimidazol-2-amine
CID 70205884
2-(3,5-dimethylpiperazin-1-yl)-1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazole
CID 24800107

Frequently Asked Questions

What is the IUPAC name of (1S,12R,13S)-18-cyclohexyl-17-oxa-3,10,18-triazapentacyclo[10.4.2.01,13.03,11.04,9]octadeca-4,6,8,10-tetraene?
The IUPAC name of (1S,12R,13S)-18-cyclohexyl-17-oxa-3,10,18-triazapentacyclo[10.4.2.01,13.03,11.04,9]octadeca-4,6,8,10-tetraene (CID 42604561) is (1S,12R,13S)-18-cyclohexyl-17-oxa-3,10,18-triazapentacyclo[10.4.2.01,13.03,11.04,9]octadeca-4,6,8,10-tetraene.
What is the SMILES notation for (1S,12R,13S)-18-cyclohexyl-17-oxa-3,10,18-triazapentacyclo[10.4.2.01,13.03,11.04,9]octadeca-4,6,8,10-tetraene?
The canonical SMILES for (1S,12R,13S)-18-cyclohexyl-17-oxa-3,10,18-triazapentacyclo[10.4.2.01,13.03,11.04,9]octadeca-4,6,8,10-tetraene is c1ccc2c(c1)nc1n2C[C@]23CCC[C@H]2[C@H]1N(C1CCCCC1)O3.
What is the InChIKey of (1S,12R,13S)-18-cyclohexyl-17-oxa-3,10,18-triazapentacyclo[10.4.2.01,13.03,11.04,9]octadeca-4,6,8,10-tetraene?
The InChIKey is NNYMWCDPTGSAML-QKYXUNIQSA-N. The full InChI is InChI=1S/C20H25N3O/c1-2-7-14(8-3-1)23-18-15-9-6-12-20(15,24-23)13-22-17-11-5-4-10-16(17)21-19(18)22/h4-5,10-11,14-15,18H,1-3,6-9,12-13H2/t15-,18+,20+/m0/s1.
What are the key properties of (1S,12R,13S)-18-cyclohexyl-17-oxa-3,10,18-triazapentacyclo[10.4.2.01,13.03,11.04,9]octadeca-4,6,8,10-tetraene?
(1S,12R,13S)-18-cyclohexyl-17-oxa-3,10,18-triazapentacyclo[10.4.2.01,13.03,11.04,9]octadeca-4,6,8,10-tetraene has a molecular weight of 323.44 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R,13S)-18-cyclohexyl-17-oxa-3,10,18-triazapentacyclo[10.4.2.01,13.03,11.04,9]octadeca-4,6,8,10-tetraene is sourced from PubChem (CID 42604561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).