2-[4-(difluoromethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine

C25H27F2N3O — CID 72695088

IUPAC2-[4-(difluoromethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine
SMILESCN1CCC(OC2c3ccccc3CCn3cc(-c4ccc(C(F)F)cc4)nc32)CC1
InChIInChI=1S/C25H27F2N3O/c1-29-13-11-20(12-14-29)31-23-21-5-3-2-4-17(21)10-15-30-16-22(28-25(23)30)18-6-8-19(9-7-18)24(26)27/h2-9,16,20,23-24H,10-15H2,1H3
InChIKeyKCWFGBIPYFPEOV-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.24
Rot. Bonds4

About 2-[4-(difluoromethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine

2-[4-(difluoromethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine (PubChem CID 72695088) has the molecular formula C25H27F2N3O and a molecular weight of 423.51 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine.

Molecular Properties

Compound Name2-[4-(difluoromethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine
PubChem CID72695088
Molecular FormulaC25H27F2N3O
Molecular Weight423.51 g/mol
Exact Mass423.21
IUPAC Name2-[4-(difluoromethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine
SMILESCN1CCC(OC2c3ccccc3CCn3cc(-c4ccc(C(F)F)cc4)nc32)CC1
InChIInChI=1S/C25H27F2N3O/c1-29-13-11-20(12-14-29)31-23-21-5-3-2-4-17(21)10-15-30-16-22(28-25(23)30)18-6-8-19(9-7-18)24(26)27/h2-9,16,20,23-24H,10-15H2,1H3
InChIKeyKCWFGBIPYFPEOV-UHFFFAOYSA-N
XLogP5.24
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine?
The IUPAC name of 2-[4-(difluoromethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine (CID 72695088) is 2-[4-(difluoromethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine.
What is the SMILES notation for 2-[4-(difluoromethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine?
The canonical SMILES for 2-[4-(difluoromethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine is CN1CCC(OC2c3ccccc3CCn3cc(-c4ccc(C(F)F)cc4)nc32)CC1.
What is the InChIKey of 2-[4-(difluoromethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine?
The InChIKey is KCWFGBIPYFPEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O/c1-29-13-11-20(12-14-29)31-23-21-5-3-2-4-17(21)10-15-30-16-22(28-25(23)30)18-6-8-19(9-7-18)24(26)27/h2-9,16,20,23-24H,10-15H2,1H3.
What are the key properties of 2-[4-(difluoromethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine?
2-[4-(difluoromethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine has a molecular weight of 423.51 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine is sourced from PubChem (CID 72695088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).