N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxamide

C22H26N2O2 — CID 166309815

IUPACN-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxamide
SMILESO=C(NCCc1ccc2c(c1)CCOC2)C1CCNc2ccccc2C1
InChIInChI=1S/C22H26N2O2/c25-22(19-8-11-23-21-4-2-1-3-18(21)14-19)24-10-7-16-5-6-20-15-26-12-9-17(20)13-16/h1-6,13,19,23H,7-12,14-15H2,(H,24,25)
InChIKeyUVLZNQRHDBPOEH-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.09
Rot. Bonds4

About N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxamide

N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxamide (PubChem CID 166309815) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxamide
PubChem CID166309815
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC NameN-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxamide
SMILESO=C(NCCc1ccc2c(c1)CCOC2)C1CCNc2ccccc2C1
InChIInChI=1S/C22H26N2O2/c25-22(19-8-11-23-21-4-2-1-3-18(21)14-19)24-10-7-16-5-6-20-15-26-12-9-17(20)13-16/h1-6,13,19,23H,7-12,14-15H2,(H,24,25)
InChIKeyUVLZNQRHDBPOEH-UHFFFAOYSA-N
XLogP3.09
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

US9611224, Example 49l
CID 72949100
4-(3,4-dihydro-1H-isochromene-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 138023945
azane;7-methyl-5-[(E)-[8-(trifluoromethyl)spiro[1,4-dihydro-2-benzoxepine-3,1'-cyclobutane]-5-ylidene]methyl]-3,4-dihydro-1H-quinolin-2-one
CID 143727304
7-fluoro-2-oxo-N-(3-phenylmethoxypropyl)-3,4-dihydro-1H-quinoline-4-carboxamide
CID 18137483
3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
CID 24609028
2-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3,4-dihydro-1H-quinoline-6-carboxamide
CID 30357826
2-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1H-quinoline-4-carboxamide
CID 41891792
7-fluoro-2-oxo-N-[3-(1-phenylethoxy)propyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 46421332
N-[[2-(ethoxymethyl)phenyl]methyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 46447479
N-[[4-(ethoxymethyl)phenyl]methyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 46597915
7-fluoro-2-oxo-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 47043903
(4R)-7-fluoro-2-oxo-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 52315510

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxamide (CID 166309815) is N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxamide is O=C(NCCc1ccc2c(c1)CCOC2)C1CCNc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxamide?
The InChIKey is UVLZNQRHDBPOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c25-22(19-8-11-23-21-4-2-1-3-18(21)14-19)24-10-7-16-5-6-20-15-26-12-9-17(20)13-16/h1-6,13,19,23H,7-12,14-15H2,(H,24,25).
What are the key properties of N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxamide?
N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxamide has a molecular weight of 350.46 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 166309815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).