3-chloro-5-methyl-2-(1-methylbenzimidazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane;1-methyl-2,3,6,7-tetrahydroazepine

C27H43ClN6 — CID 170601400

IUPAC3-chloro-5-methyl-2-(1-methylbenzimidazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane;1-methyl-2,3,6,7-tetrahydroazepine
SMILESCC.CC.CN1CCC=CCC1.CN1CCCn2nc(-c3nc4ccccc4n3C)c(Cl)c2C1
InChIInChI=1S/C16H18ClN5.C7H13N.2C2H6/c1-20-8-5-9-22-13(10-20)14(17)15(19-22)16-18-11-6-3-4-7-12(11)21(16)2;1-8-6-4-2-3-5-7-8;2*1-2/h3-4,6-7H,5,8-10H2,1-2H3;2-3H,4-7H2,1H3;2*1-2H3
InChIKeyRZDYPGCOMACPGR-UHFFFAOYSA-N
MW487.14 g/mol
LogP6.25
Rot. Bonds1

About 3-chloro-5-methyl-2-(1-methylbenzimidazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane;1-methyl-2,3,6,7-tetrahydroazepine

3-chloro-5-methyl-2-(1-methylbenzimidazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane;1-methyl-2,3,6,7-tetrahydroazepine (PubChem CID 170601400) has the molecular formula C27H43ClN6 and a molecular weight of 487.14 g/mol. Its IUPAC name is 3-chloro-5-methyl-2-(1-methylbenzimidazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane;1-methyl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name3-chloro-5-methyl-2-(1-methylbenzimidazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane;1-methyl-2,3,6,7-tetrahydroazepine
PubChem CID170601400
Molecular FormulaC27H43ClN6
Molecular Weight487.14 g/mol
Exact Mass486.32
IUPAC Name3-chloro-5-methyl-2-(1-methylbenzimidazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane;1-methyl-2,3,6,7-tetrahydroazepine
SMILESCC.CC.CN1CCC=CCC1.CN1CCCn2nc(-c3nc4ccccc4n3C)c(Cl)c2C1
InChIInChI=1S/C16H18ClN5.C7H13N.2C2H6/c1-20-8-5-9-22-13(10-20)14(17)15(19-22)16-18-11-6-3-4-7-12(11)21(16)2;1-8-6-4-2-3-5-7-8;2*1-2/h3-4,6-7H,5,8-10H2,1-2H3;2-3H,4-7H2,1H3;2*1-2H3
InChIKeyRZDYPGCOMACPGR-UHFFFAOYSA-N
XLogP6.25
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.14
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-chloro-5-methyl-2-(1-methylbenzimidazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane;1-methyl-2,3,6,7-tetrahydroazepine with MolForge

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Related Compounds

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1-methyl-2-(6-methyl-2-pyridinyl)benzimidazole
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-2-(1-methylbenzimidazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane;1-methyl-2,3,6,7-tetrahydroazepine?
The IUPAC name of 3-chloro-5-methyl-2-(1-methylbenzimidazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane;1-methyl-2,3,6,7-tetrahydroazepine (CID 170601400) is 3-chloro-5-methyl-2-(1-methylbenzimidazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane;1-methyl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 3-chloro-5-methyl-2-(1-methylbenzimidazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane;1-methyl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 3-chloro-5-methyl-2-(1-methylbenzimidazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane;1-methyl-2,3,6,7-tetrahydroazepine is CC.CC.CN1CCC=CCC1.CN1CCCn2nc(-c3nc4ccccc4n3C)c(Cl)c2C1.
What is the InChIKey of 3-chloro-5-methyl-2-(1-methylbenzimidazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane;1-methyl-2,3,6,7-tetrahydroazepine?
The InChIKey is RZDYPGCOMACPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5.C7H13N.2C2H6/c1-20-8-5-9-22-13(10-20)14(17)15(19-22)16-18-11-6-3-4-7-12(11)21(16)2;1-8-6-4-2-3-5-7-8;2*1-2/h3-4,6-7H,5,8-10H2,1-2H3;2-3H,4-7H2,1H3;2*1-2H3.
What are the key properties of 3-chloro-5-methyl-2-(1-methylbenzimidazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane;1-methyl-2,3,6,7-tetrahydroazepine?
3-chloro-5-methyl-2-(1-methylbenzimidazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane;1-methyl-2,3,6,7-tetrahydroazepine has a molecular weight of 487.14 g/mol, XLogP of 6.25, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-2-(1-methylbenzimidazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane;1-methyl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 170601400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).