6-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]-1,5-dihydro-1,3-diazepin-2-imine

C23H31FN6 — CID 143556393

IUPAC6-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]-1,5-dihydro-1,3-diazepin-2-imine
SMILESCC1=N/C(=N\CCCC2CCN(C)CC2)NC=C(c2nc3c(C)cc(F)cc3[nH]2)C1
InChIInChI=1S/C23H31FN6/c1-15-11-19(24)13-20-21(15)29-22(28-20)18-12-16(2)27-23(26-14-18)25-8-4-5-17-6-9-30(3)10-7-17/h11,13-14,17H,4-10,12H2,1-3H3,(H,25,26)(H,28,29)
InChIKeyHLZGZBQXANOGIV-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.28
Rot. Bonds5

About 6-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]-1,5-dihydro-1,3-diazepin-2-imine

6-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]-1,5-dihydro-1,3-diazepin-2-imine (PubChem CID 143556393) has the molecular formula C23H31FN6 and a molecular weight of 410.54 g/mol. Its IUPAC name is 6-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]-1,5-dihydro-1,3-diazepin-2-imine.

Molecular Properties

Compound Name6-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]-1,5-dihydro-1,3-diazepin-2-imine
PubChem CID143556393
Molecular FormulaC23H31FN6
Molecular Weight410.54 g/mol
Exact Mass410.26
IUPAC Name6-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]-1,5-dihydro-1,3-diazepin-2-imine
SMILESCC1=N/C(=N\CCCC2CCN(C)CC2)NC=C(c2nc3c(C)cc(F)cc3[nH]2)C1
InChIInChI=1S/C23H31FN6/c1-15-11-19(24)13-20-21(15)29-22(28-20)18-12-16(2)27-23(26-14-18)25-8-4-5-17-6-9-30(3)10-7-17/h11,13-14,17H,4-10,12H2,1-3H3,(H,25,26)(H,28,29)
InChIKeyHLZGZBQXANOGIV-UHFFFAOYSA-N
XLogP4.28
TPSA68.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]-1,5-dihydro-1,3-diazepin-2-imine 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

6-fluoro-4-methyl-2-[4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]-2,3,3a,4-tetrahydroindol-5-yl]-1H-benzimidazole
CID 68940285
5-(4,6-dimethyl-1H-benzimidazol-2-yl)-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24803713
2-[4-chloro-6-[3-(1-methylpiperidin-4-yl)propoxy]-3-pyridinyl]-4,6-dimethyl-1H-benzimidazole
CID 11407300
5-(4,5-dimethyl-1H-benzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]-N-propan-2-ylpyridin-2-amine
CID 24752045
5-tert-butyl-4-methyl-2-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-1H-benzimidazole
CID 59812220
(6S)-5-methyl-7-[(4E)-5-methylidene-4-(4-methylpent-3-en-2-ylidene)-1H-imidazol-2-yl]-N-[3-(1-methylpiperidin-4-yl)propyl]-2,4-diazabicyclo[4.1.0]hepta-1(7),4-dien-3-imine
CID 163765240
2-[[8-(3,3-dimethylbutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-4-methyl-1H-benzimidazole
CID 169215587
carbon dioxide;5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;methane;methanol;prop-2-enoic acid
CID 157292636
(3S,4R)-4-amino-1-[3-(2,5-difluorophenyl)-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol
CID 153305843
1-[4-cyclobutyl-5-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-propan-2-ylpyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
CID 90981580
2-ethyl-5,7-dimethyl-3-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-b]pyridine
CID 142021136
5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24804884

Frequently Asked Questions

What is the IUPAC name of 6-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]-1,5-dihydro-1,3-diazepin-2-imine?
The IUPAC name of 6-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]-1,5-dihydro-1,3-diazepin-2-imine (CID 143556393) is 6-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]-1,5-dihydro-1,3-diazepin-2-imine.
What is the SMILES notation for 6-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]-1,5-dihydro-1,3-diazepin-2-imine?
The canonical SMILES for 6-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]-1,5-dihydro-1,3-diazepin-2-imine is CC1=N/C(=N\CCCC2CCN(C)CC2)NC=C(c2nc3c(C)cc(F)cc3[nH]2)C1.
What is the InChIKey of 6-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]-1,5-dihydro-1,3-diazepin-2-imine?
The InChIKey is HLZGZBQXANOGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6/c1-15-11-19(24)13-20-21(15)29-22(28-20)18-12-16(2)27-23(26-14-18)25-8-4-5-17-6-9-30(3)10-7-17/h11,13-14,17H,4-10,12H2,1-3H3,(H,25,26)(H,28,29).
What are the key properties of 6-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]-1,5-dihydro-1,3-diazepin-2-imine?
6-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]-1,5-dihydro-1,3-diazepin-2-imine has a molecular weight of 410.54 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]-1,5-dihydro-1,3-diazepin-2-imine is sourced from PubChem (CID 143556393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).