4-[[2-[4-(dimethylamino)phenyl]phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid

C25H26N2O3 — CID 90091653

IUPAC4-[[2-[4-(dimethylamino)phenyl]phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
SMILESCN(C)c1ccc(-c2ccccc2CN2CCOc3ccccc3C2C(=O)O)cc1
InChIInChI=1S/C25H26N2O3/c1-26(2)20-13-11-18(12-14-20)21-8-4-3-7-19(21)17-27-15-16-30-23-10-6-5-9-22(23)24(27)25(28)29/h3-14,24H,15-17H2,1-2H3,(H,28,29)
InChIKeyPFTJBSMHUBUSRF-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.44
Rot. Bonds5

About 4-[[2-[4-(dimethylamino)phenyl]phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid

4-[[2-[4-(dimethylamino)phenyl]phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid (PubChem CID 90091653) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 4-[[2-[4-(dimethylamino)phenyl]phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[4-(dimethylamino)phenyl]phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
PubChem CID90091653
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name4-[[2-[4-(dimethylamino)phenyl]phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
SMILESCN(C)c1ccc(-c2ccccc2CN2CCOc3ccccc3C2C(=O)O)cc1
InChIInChI=1S/C25H26N2O3/c1-26(2)20-13-11-18(12-14-20)21-8-4-3-7-19(21)17-27-15-16-30-23-10-6-5-9-22(23)24(27)25(28)29/h3-14,24H,15-17H2,1-2H3,(H,28,29)
InChIKeyPFTJBSMHUBUSRF-UHFFFAOYSA-N
XLogP4.44
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[4-(dimethylamino)phenyl]phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid with MolForge

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Related Compounds

4-[(2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 154771275
N-tert-butyl-4-[[2-(4-chlorophenyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide
CID 71477019
(5R)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 164631438
N-tert-butyl-4-[(2-pyridin-3-ylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide
CID 90091603
4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138052635
4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138021370
4-(3-hydroxy-3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 167756535
4-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138021420
6-[(2-pyridin-3-ylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxylic acid
CID 90091753
(5R)-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 164631448
4-(2-cyclobutyloxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 136570141
4-[2-(oxan-4-yloxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138021426

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(dimethylamino)phenyl]phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The IUPAC name of 4-[[2-[4-(dimethylamino)phenyl]phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid (CID 90091653) is 4-[[2-[4-(dimethylamino)phenyl]phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid.
What is the SMILES notation for 4-[[2-[4-(dimethylamino)phenyl]phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The canonical SMILES for 4-[[2-[4-(dimethylamino)phenyl]phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid is CN(C)c1ccc(-c2ccccc2CN2CCOc3ccccc3C2C(=O)O)cc1.
What is the InChIKey of 4-[[2-[4-(dimethylamino)phenyl]phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The InChIKey is PFTJBSMHUBUSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-26(2)20-13-11-18(12-14-20)21-8-4-3-7-19(21)17-27-15-16-30-23-10-6-5-9-22(23)24(27)25(28)29/h3-14,24H,15-17H2,1-2H3,(H,28,29).
What are the key properties of 4-[[2-[4-(dimethylamino)phenyl]phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
4-[[2-[4-(dimethylamino)phenyl]phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid has a molecular weight of 402.49 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(dimethylamino)phenyl]phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 90091653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).