N-(2,2-difluorobutyl)-9-ethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide

C23H32F2N3O+ — CID 123247620

IUPACN-(2,2-difluorobutyl)-9-ethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESC[CH+]c1c(C(=O)NCC(F)(F)CC)ccc2c1=CN(CC1CCNCC1)CCC=2
InChIInChI=1S/C23H31F2N3O/c1-3-19-20(22(29)27-16-23(24,25)4-2)8-7-18-6-5-13-28(15-21(18)19)14-17-9-11-26-12-10-17/h3,6-8,15,17,26H,4-5,9-14,16H2,1-2H3/p+1
InChIKeyAMKSGDOLHRSIQM-UHFFFAOYSA-O
MW404.53 g/mol
LogP2.26
Rot. Bonds7

About N-(2,2-difluorobutyl)-9-ethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide

N-(2,2-difluorobutyl)-9-ethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide (PubChem CID 123247620) has the molecular formula C23H32F2N3O+ and a molecular weight of 404.53 g/mol. Its IUPAC name is N-(2,2-difluorobutyl)-9-ethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluorobutyl)-9-ethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
PubChem CID123247620
Molecular FormulaC23H32F2N3O+
Molecular Weight404.53 g/mol
Exact Mass404.25
IUPAC NameN-(2,2-difluorobutyl)-9-ethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESC[CH+]c1c(C(=O)NCC(F)(F)CC)ccc2c1=CN(CC1CCNCC1)CCC=2
InChIInChI=1S/C23H31F2N3O/c1-3-19-20(22(29)27-16-23(24,25)4-2)8-7-18-6-5-13-28(15-21(18)19)14-17-9-11-26-12-10-17/h3,6-8,15,17,26H,4-5,9-14,16H2,1-2H3/p+1
InChIKeyAMKSGDOLHRSIQM-UHFFFAOYSA-O
XLogP2.26
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluorobutyl)-9-ethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?
The IUPAC name of N-(2,2-difluorobutyl)-9-ethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide (CID 123247620) is N-(2,2-difluorobutyl)-9-ethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide.
What is the SMILES notation for N-(2,2-difluorobutyl)-9-ethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?
The canonical SMILES for N-(2,2-difluorobutyl)-9-ethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide is C[CH+]c1c(C(=O)NCC(F)(F)CC)ccc2c1=CN(CC1CCNCC1)CCC=2.
What is the InChIKey of N-(2,2-difluorobutyl)-9-ethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?
The InChIKey is AMKSGDOLHRSIQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31F2N3O/c1-3-19-20(22(29)27-16-23(24,25)4-2)8-7-18-6-5-13-28(15-21(18)19)14-17-9-11-26-12-10-17/h3,6-8,15,17,26H,4-5,9-14,16H2,1-2H3/p+1.
What are the key properties of N-(2,2-difluorobutyl)-9-ethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?
N-(2,2-difluorobutyl)-9-ethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide has a molecular weight of 404.53 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluorobutyl)-9-ethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide is sourced from PubChem (CID 123247620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).