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

C26H29F2N3O — CID 72694374

IUPAC2-[4-(1,1-difluoroethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine
SMILESCN1CCC(OC2c3ccccc3CCn3cc(-c4ccc(C(C)(F)F)cc4)nc32)CC1
InChIInChI=1S/C26H29F2N3O/c1-26(27,28)20-9-7-19(8-10-20)23-17-31-16-11-18-5-3-4-6-22(18)24(25(31)29-23)32-21-12-14-30(2)15-13-21/h3-10,17,21,24H,11-16H2,1-2H3
InChIKeyJXRLIHJVXRJTQV-UHFFFAOYSA-N
MW437.53 g/mol
LogP5.42
Rot. Bonds4

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

2-[4-(1,1-difluoroethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine (PubChem CID 72694374) has the molecular formula C26H29F2N3O and a molecular weight of 437.53 g/mol. Its IUPAC name is 2-[4-(1,1-difluoroethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine.

Molecular Properties

Compound Name2-[4-(1,1-difluoroethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine
PubChem CID72694374
Molecular FormulaC26H29F2N3O
Molecular Weight437.53 g/mol
Exact Mass437.23
IUPAC Name2-[4-(1,1-difluoroethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine
SMILESCN1CCC(OC2c3ccccc3CCn3cc(-c4ccc(C(C)(F)F)cc4)nc32)CC1
InChIInChI=1S/C26H29F2N3O/c1-26(27,28)20-9-7-19(8-10-20)23-17-31-16-11-18-5-3-4-6-22(18)24(25(31)29-23)32-21-12-14-30(2)15-13-21/h3-10,17,21,24H,11-16H2,1-2H3
InChIKeyJXRLIHJVXRJTQV-UHFFFAOYSA-N
XLogP5.42
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoroethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine?
The IUPAC name of 2-[4-(1,1-difluoroethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine (CID 72694374) is 2-[4-(1,1-difluoroethyl)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-(1,1-difluoroethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine?
The canonical SMILES for 2-[4-(1,1-difluoroethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine is CN1CCC(OC2c3ccccc3CCn3cc(-c4ccc(C(C)(F)F)cc4)nc32)CC1.
What is the InChIKey of 2-[4-(1,1-difluoroethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine?
The InChIKey is JXRLIHJVXRJTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O/c1-26(27,28)20-9-7-19(8-10-20)23-17-31-16-11-18-5-3-4-6-22(18)24(25(31)29-23)32-21-12-14-30(2)15-13-21/h3-10,17,21,24H,11-16H2,1-2H3.
What are the key properties of 2-[4-(1,1-difluoroethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine?
2-[4-(1,1-difluoroethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine has a molecular weight of 437.53 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoroethyl)phenyl]-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine is sourced from PubChem (CID 72694374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).