3-[(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methyl]furan-2-carboxylic acid

C16H18N2O3 — CID 146136660

IUPAC3-[(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methyl]furan-2-carboxylic acid
SMILESCN1CCN(Cc2ccoc2C(=O)O)c2ccccc2C1
InChIInChI=1S/C16H18N2O3/c1-17-7-8-18(14-5-3-2-4-12(14)10-17)11-13-6-9-21-15(13)16(19)20/h2-6,9H,7-8,10-11H2,1H3,(H,19,20)
InChIKeyUJWDQUXFKMEWOJ-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.43
Rot. Bonds3

About 3-[(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methyl]furan-2-carboxylic acid

3-[(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 146136660) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methyl]furan-2-carboxylic acid
PubChem CID146136660
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-[(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methyl]furan-2-carboxylic acid
SMILESCN1CCN(Cc2ccoc2C(=O)O)c2ccccc2C1
InChIInChI=1S/C16H18N2O3/c1-17-7-8-18(14-5-3-2-4-12(14)10-17)11-13-6-9-21-15(13)16(19)20/h2-6,9H,7-8,10-11H2,1H3,(H,19,20)
InChIKeyUJWDQUXFKMEWOJ-UHFFFAOYSA-N
XLogP2.43
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methyl]furan-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]furan-2-carboxylic acid
CID 104525089
3-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]furan-2-carboxylic acid
CID 146134927
3-(morpholin-4-ylmethyl)furan-2-carboxylic acid
CID 43153189
3-(thiomorpholin-4-ylmethyl)furan-2-carboxylic acid
CID 43153219
3-[(4-oxopiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 61345549
2-amino-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone;dihydrochloride
CID 119878127
3-[(5-phenyltetrazol-2-yl)methyl]furan-2-carboxylic acid
CID 43244445
3-(piperazin-1-ylmethyl)furan-2-carboxylic acid;dihydrochloride
CID 50988437
3-[(2,6-dioxopiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 43447565
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)furan-2-carboxylic acid
CID 43628352
3-[(2-methylbenzimidazol-1-yl)methyl]furan-2-carboxylic acid
CID 43244444
3-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]furan-2-carboxylic acid
CID 103356684

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methyl]furan-2-carboxylic acid (CID 146136660) is 3-[(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methyl]furan-2-carboxylic acid is CN1CCN(Cc2ccoc2C(=O)O)c2ccccc2C1.
What is the InChIKey of 3-[(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is UJWDQUXFKMEWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-17-7-8-18(14-5-3-2-4-12(14)10-17)11-13-6-9-21-15(13)16(19)20/h2-6,9H,7-8,10-11H2,1H3,(H,19,20).
What are the key properties of 3-[(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methyl]furan-2-carboxylic acid?
3-[(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methyl]furan-2-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 146136660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).