4-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-7-methylchromen-2-one

C23H25ClN2O2 — CID 30668836

IUPAC4-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CN3CCCN(Cc4ccc(Cl)cc4)CC3)cc(=O)oc2c1
InChIInChI=1S/C23H25ClN2O2/c1-17-3-8-21-19(14-23(27)28-22(21)13-17)16-26-10-2-9-25(11-12-26)15-18-4-6-20(24)7-5-18/h3-8,13-14H,2,9-12,15-16H2,1H3
InChIKeyNEHQFTSMRYXJPI-UHFFFAOYSA-N
MW396.92 g/mol
LogP4.46
Rot. Bonds4

About 4-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-7-methylchromen-2-one

4-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-7-methylchromen-2-one (PubChem CID 30668836) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is 4-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-7-methylchromen-2-one
PubChem CID30668836
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Name4-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CN3CCCN(Cc4ccc(Cl)cc4)CC3)cc(=O)oc2c1
InChIInChI=1S/C23H25ClN2O2/c1-17-3-8-21-19(14-23(27)28-22(21)13-17)16-26-10-2-9-25(11-12-26)15-18-4-6-20(24)7-5-18/h3-8,13-14H,2,9-12,15-16H2,1H3
InChIKeyNEHQFTSMRYXJPI-UHFFFAOYSA-N
XLogP4.46
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-methyl-4-[[3-(methylamino)piperidin-1-yl]methyl]chromen-2-one
CID 62547237
7-methyl-4-[[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one
CID 34725525
7-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]chromen-2-one
CID 23606550
7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 18086300
7-methyl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]chromen-2-one
CID 18167928
4-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-ethylchromen-2-one
CID 55351314
4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one
CID 31270944
ethyl (3R)-1-[(7-methyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate
CID 2468520
7-methyl-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-2-one
CID 17399460
N-methyl-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 46367791
N-methyl-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 17251263
4-[(2,2-dimethylpiperazin-1-yl)methyl]-7-methylchromen-2-one
CID 65460392

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-7-methylchromen-2-one?
The IUPAC name of 4-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-7-methylchromen-2-one (CID 30668836) is 4-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-7-methylchromen-2-one is Cc1ccc2c(CN3CCCN(Cc4ccc(Cl)cc4)CC3)cc(=O)oc2c1.
What is the InChIKey of 4-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-7-methylchromen-2-one?
The InChIKey is NEHQFTSMRYXJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-17-3-8-21-19(14-23(27)28-22(21)13-17)16-26-10-2-9-25(11-12-26)15-18-4-6-20(24)7-5-18/h3-8,13-14H,2,9-12,15-16H2,1H3.
What are the key properties of 4-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-7-methylchromen-2-one?
4-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-7-methylchromen-2-one has a molecular weight of 396.92 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 30668836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).