4-(1,4-diazepan-1-yl)-3-methyl-2,3-dihydrochromene-4-carboxylic acid

C16H22N2O3 — CID 104524492

IUPAC4-(1,4-diazepan-1-yl)-3-methyl-2,3-dihydrochromene-4-carboxylic acid
SMILESCC1COc2ccccc2C1(C(=O)O)N1CCCNCC1
InChIInChI=1S/C16H22N2O3/c1-12-11-21-14-6-3-2-5-13(14)16(12,15(19)20)18-9-4-7-17-8-10-18/h2-3,5-6,12,17H,4,7-11H2,1H3,(H,19,20)
InChIKeyPBPKDRLTJNPYLL-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.29
Rot. Bonds2

About 4-(1,4-diazepan-1-yl)-3-methyl-2,3-dihydrochromene-4-carboxylic acid

4-(1,4-diazepan-1-yl)-3-methyl-2,3-dihydrochromene-4-carboxylic acid (PubChem CID 104524492) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)-3-methyl-2,3-dihydrochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)-3-methyl-2,3-dihydrochromene-4-carboxylic acid
PubChem CID104524492
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-(1,4-diazepan-1-yl)-3-methyl-2,3-dihydrochromene-4-carboxylic acid
SMILESCC1COc2ccccc2C1(C(=O)O)N1CCCNCC1
InChIInChI=1S/C16H22N2O3/c1-12-11-21-14-6-3-2-5-13(14)16(12,15(19)20)18-9-4-7-17-8-10-18/h2-3,5-6,12,17H,4,7-11H2,1H3,(H,19,20)
InChIKeyPBPKDRLTJNPYLL-UHFFFAOYSA-N
XLogP1.29
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-pyrrolidin-1-yl-2,3-dihydrochromene-4-carboxylic acid
CID 104524669
[4-(1,4-diazepan-1-yl)-3-methyl-2,3-dihydrochromen-4-yl]methanol
CID 104524696
2-(1,4-diazepan-1-yl)-1,3-dihydroindene-2-carboxylic acid
CID 60993812
2-(1,4-diazepan-1-yl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 60993813
4-[formyl(propan-2-yl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid
CID 104524522
4-[acetyl(ethyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid
CID 104524520
1-(1,4-diazepan-1-yl)-2-methylcyclohexane-1-carboxylic acid
CID 54890527
4-[acetyl(propyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid
CID 104524518
[2-(1,4-diazepan-1-yl)-1,3-dihydroinden-2-yl]methanol
CID 61048443
3-methyl-4-(4-methylpiperazin-1-yl)-2,3-dihydrochromene-4-carbonitrile
CID 104524680
3,4-dihydro-2H-chromen-3-yl(piperazin-1-yl)methanone
CID 63565455
1-(1,4-diazepan-1-yl)-3-methoxycyclobutane-1-carboxylic acid
CID 106822616

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-yl)-3-methyl-2,3-dihydrochromene-4-carboxylic acid?
The IUPAC name of 4-(1,4-diazepan-1-yl)-3-methyl-2,3-dihydrochromene-4-carboxylic acid (CID 104524492) is 4-(1,4-diazepan-1-yl)-3-methyl-2,3-dihydrochromene-4-carboxylic acid.
What is the SMILES notation for 4-(1,4-diazepan-1-yl)-3-methyl-2,3-dihydrochromene-4-carboxylic acid?
The canonical SMILES for 4-(1,4-diazepan-1-yl)-3-methyl-2,3-dihydrochromene-4-carboxylic acid is CC1COc2ccccc2C1(C(=O)O)N1CCCNCC1.
What is the InChIKey of 4-(1,4-diazepan-1-yl)-3-methyl-2,3-dihydrochromene-4-carboxylic acid?
The InChIKey is PBPKDRLTJNPYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-11-21-14-6-3-2-5-13(14)16(12,15(19)20)18-9-4-7-17-8-10-18/h2-3,5-6,12,17H,4,7-11H2,1H3,(H,19,20).
What are the key properties of 4-(1,4-diazepan-1-yl)-3-methyl-2,3-dihydrochromene-4-carboxylic acid?
4-(1,4-diazepan-1-yl)-3-methyl-2,3-dihydrochromene-4-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-yl)-3-methyl-2,3-dihydrochromene-4-carboxylic acid is sourced from PubChem (CID 104524492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).