N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide

C23H29N3O2 — CID 142428238

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)N1CCCCc2ccccc21
InChIInChI=1S/C23H29N3O2/c27-21(17-25-14-12-18-7-1-2-10-20(18)16-25)15-24-23(28)26-13-6-5-9-19-8-3-4-11-22(19)26/h1-4,7-8,10-11,21,27H,5-6,9,12-17H2,(H,24,28)
InChIKeyRHLNNSHIVBHLJO-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.96
Rot. Bonds4

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (PubChem CID 142428238) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
PubChem CID142428238
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)N1CCCCc2ccccc21
InChIInChI=1S/C23H29N3O2/c27-21(17-25-14-12-18-7-1-2-10-20(18)16-25)15-24-23(28)26-13-6-5-9-19-8-3-4-11-22(19)26/h1-4,7-8,10-11,21,27H,5-6,9,12-17H2,(H,24,28)
InChIKeyRHLNNSHIVBHLJO-UHFFFAOYSA-N
XLogP2.96
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (CID 142428238) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is O=C(NCC(O)CN1CCc2ccccc2C1)N1CCCCc2ccccc21.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The InChIKey is RHLNNSHIVBHLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c27-21(17-25-14-12-18-7-1-2-10-20(18)16-25)15-24-23(28)26-13-6-5-9-19-8-3-4-11-22(19)26/h1-4,7-8,10-11,21,27H,5-6,9,12-17H2,(H,24,28).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide has a molecular weight of 379.50 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is sourced from PubChem (CID 142428238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).