5-(3,5-difluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine

C22H21F2N3 — CID 66964444

IUPAC5-(3,5-difluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESCc1ccc(-c2ccc3c(c2)CN(C)CCC3c2cc(F)cc(F)c2)nn1
InChIInChI=1S/C22H21F2N3/c1-14-3-6-22(26-25-14)15-4-5-20-17(9-15)13-27(2)8-7-21(20)16-10-18(23)12-19(24)11-16/h3-6,9-12,21H,7-8,13H2,1-2H3
InChIKeyZQIKBONTRMQBQI-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.70
Rot. Bonds2

About 5-(3,5-difluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine

5-(3,5-difluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 66964444) has the molecular formula C22H21F2N3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID66964444
Molecular FormulaC22H21F2N3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name5-(3,5-difluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESCc1ccc(-c2ccc3c(c2)CN(C)CCC3c2cc(F)cc(F)c2)nn1
InChIInChI=1S/C22H21F2N3/c1-14-3-6-22(26-25-14)15-4-5-20-17(9-15)13-27(2)8-7-21(20)16-10-18(23)12-19(24)11-16/h3-6,9-12,21H,7-8,13H2,1-2H3
InChIKeyZQIKBONTRMQBQI-UHFFFAOYSA-N
XLogP4.70
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 5-(3,5-difluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine (CID 66964444) is 5-(3,5-difluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 5-(3,5-difluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 5-(3,5-difluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine is Cc1ccc(-c2ccc3c(c2)CN(C)CCC3c2cc(F)cc(F)c2)nn1.
What is the InChIKey of 5-(3,5-difluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is ZQIKBONTRMQBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3/c1-14-3-6-22(26-25-14)15-4-5-20-17(9-15)13-27(2)8-7-21(20)16-10-18(23)12-19(24)11-16/h3-6,9-12,21H,7-8,13H2,1-2H3.
What are the key properties of 5-(3,5-difluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine?
5-(3,5-difluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 365.43 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 66964444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).