7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate

C21H21N2O3- — CID 22329325

IUPAC7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate
SMILESO=C([O-])C1=Cc2cc(-c3ccc(N4CCOCC4)cc3)ccc2NCC1
InChIInChI=1S/C21H22N2O3/c24-21(25)17-7-8-22-20-6-3-16(13-18(20)14-17)15-1-4-19(5-2-15)23-9-11-26-12-10-23/h1-6,13-14,22H,7-12H2,(H,24,25)/p-1
InChIKeyHSXJAFLIAUFGAC-UHFFFAOYSA-M
MW349.41 g/mol
LogP2.14
Rot. Bonds3

About 7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate

7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate (PubChem CID 22329325) has the molecular formula C21H21N2O3- and a molecular weight of 349.41 g/mol. Its IUPAC name is 7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Name7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate
PubChem CID22329325
Molecular FormulaC21H21N2O3-
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate
SMILESO=C([O-])C1=Cc2cc(-c3ccc(N4CCOCC4)cc3)ccc2NCC1
InChIInChI=1S/C21H22N2O3/c24-21(25)17-7-8-22-20-6-3-16(13-18(20)14-17)15-1-4-19(5-2-15)23-9-11-26-12-10-23/h1-6,13-14,22H,7-12H2,(H,24,25)/p-1
InChIKeyHSXJAFLIAUFGAC-UHFFFAOYSA-M
XLogP2.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate?
The IUPAC name of 7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate (CID 22329325) is 7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate.
What is the SMILES notation for 7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate?
The canonical SMILES for 7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate is O=C([O-])C1=Cc2cc(-c3ccc(N4CCOCC4)cc3)ccc2NCC1.
What is the InChIKey of 7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate?
The InChIKey is HSXJAFLIAUFGAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22N2O3/c24-21(25)17-7-8-22-20-6-3-16(13-18(20)14-17)15-1-4-19(5-2-15)23-9-11-26-12-10-23/h1-6,13-14,22H,7-12H2,(H,24,25)/p-1.
What are the key properties of 7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate?
7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate has a molecular weight of 349.41 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate is sourced from PubChem (CID 22329325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).