2,10a-dimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole

C18H21N5O — CID 145138894

IUPAC2,10a-dimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole
SMILESCc1nc2c(n1-c1cnn(C)c1)CCC1Cc3oncc3CC21C
InChIInChI=1S/C18H21N5O/c1-11-21-17-15(23(11)14-9-19-22(3)10-14)5-4-13-6-16-12(8-20-24-16)7-18(13,17)2/h8-10,13H,4-7H2,1-3H3
InChIKeyLLLSISYMRVCOPL-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.52
Rot. Bonds1

About 2,10a-dimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole

2,10a-dimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole (PubChem CID 145138894) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 2,10a-dimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole.

Molecular Properties

Compound Name2,10a-dimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole
PubChem CID145138894
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name2,10a-dimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole
SMILESCc1nc2c(n1-c1cnn(C)c1)CCC1Cc3oncc3CC21C
InChIInChI=1S/C18H21N5O/c1-11-21-17-15(23(11)14-9-19-22(3)10-14)5-4-13-6-16-12(8-20-24-16)7-18(13,17)2/h8-10,13H,4-7H2,1-3H3
InChIKeyLLLSISYMRVCOPL-UHFFFAOYSA-N
XLogP2.52
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2',9'a-dimethyl-3'-(1-methylpyrazol-4-yl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];methane
CID 145138913
2-methyl-1-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 79786449
(5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
CID 140868806
(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]
CID 134486029
(9'aS)-2',9'a-dimethyl-3'-(3-phenylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]
CID 166794850
5-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 58863298
(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(2-morpholin-4-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
CID 159187047
(6S)-4,5,6,7-tetrahydro-1,2-benzoxazol-6-amine
CID 92546013
5-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 146635336
(5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde
CID 134487339
8-(1-methylpyrazol-4-yl)-8-azabicyclo[3.2.1]octan-3-one
CID 62739615
1,4-dimethylpyrazole
CID 167636457

Frequently Asked Questions

What is the IUPAC name of 2,10a-dimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole?
The IUPAC name of 2,10a-dimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole (CID 145138894) is 2,10a-dimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole.
What is the SMILES notation for 2,10a-dimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole?
The canonical SMILES for 2,10a-dimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole is Cc1nc2c(n1-c1cnn(C)c1)CCC1Cc3oncc3CC21C.
What is the InChIKey of 2,10a-dimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole?
The InChIKey is LLLSISYMRVCOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-11-21-17-15(23(11)14-9-19-22(3)10-14)5-4-13-6-16-12(8-20-24-16)7-18(13,17)2/h8-10,13H,4-7H2,1-3H3.
What are the key properties of 2,10a-dimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole?
2,10a-dimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole has a molecular weight of 323.40 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10a-dimethyl-3-(1-methylpyrazol-4-yl)-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole is sourced from PubChem (CID 145138894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).