N-(3-methoxyphenyl)-7-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C26H23N3O3 — CID 162663556

IUPACN-(3-methoxyphenyl)-7-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCOc1cccc(NC(=O)N2CCOc3ccc(-c4ccnc5ccccc45)cc3C2)c1
InChIInChI=1S/C26H23N3O3/c1-31-21-6-4-5-20(16-21)28-26(30)29-13-14-32-25-10-9-18(15-19(25)17-29)22-11-12-27-24-8-3-2-7-23(22)24/h2-12,15-16H,13-14,17H2,1H3,(H,28,30)
InChIKeyPZXMEJPBRRTTSF-UHFFFAOYSA-N
MW425.49 g/mol
LogP5.34
Rot. Bonds3

About N-(3-methoxyphenyl)-7-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

N-(3-methoxyphenyl)-7-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 162663556) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-7-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-7-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID162663556
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC NameN-(3-methoxyphenyl)-7-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCOc1cccc(NC(=O)N2CCOc3ccc(-c4ccnc5ccccc45)cc3C2)c1
InChIInChI=1S/C26H23N3O3/c1-31-21-6-4-5-20(16-21)28-26(30)29-13-14-32-25-10-9-18(15-19(25)17-29)22-11-12-27-24-8-3-2-7-23(22)24/h2-12,15-16H,13-14,17H2,1H3,(H,28,30)
InChIKeyPZXMEJPBRRTTSF-UHFFFAOYSA-N
XLogP5.34
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3-methoxyphenyl)-7-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-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-methoxyphenyl)-7-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-7-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 162663556) is N-(3-methoxyphenyl)-7-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-7-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-7-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is COc1cccc(NC(=O)N2CCOc3ccc(-c4ccnc5ccccc45)cc3C2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-7-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is PZXMEJPBRRTTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-31-21-6-4-5-20(16-21)28-26(30)29-13-14-32-25-10-9-18(15-19(25)17-29)22-11-12-27-24-8-3-2-7-23(22)24/h2-12,15-16H,13-14,17H2,1H3,(H,28,30).
What are the key properties of N-(3-methoxyphenyl)-7-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
N-(3-methoxyphenyl)-7-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-7-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 162663556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).