4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one

C23H26N2O3 — CID 31270944

IUPAC4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CN3CCCN(Cc4ccccc4)CC3)cc(=O)oc12
InChIInChI=1S/C23H26N2O3/c1-17-21(26)9-8-20-19(14-22(27)28-23(17)20)16-25-11-5-10-24(12-13-25)15-18-6-3-2-4-7-18/h2-4,6-9,14,26H,5,10-13,15-16H2,1H3
InChIKeyGIMCIDHHNPNMLA-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.51
Rot. Bonds4

About 4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one

4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one (PubChem CID 31270944) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one.

Molecular Properties

Compound Name4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one
PubChem CID31270944
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CN3CCCN(Cc4ccccc4)CC3)cc(=O)oc12
InChIInChI=1S/C23H26N2O3/c1-17-21(26)9-8-20-19(14-22(27)28-23(17)20)16-25-11-5-10-24(12-13-25)15-18-6-3-2-4-7-18/h2-4,6-9,14,26H,5,10-13,15-16H2,1H3
InChIKeyGIMCIDHHNPNMLA-UHFFFAOYSA-N
XLogP3.51
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 55864539
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CID 31415871
4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 30776791
4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2099268
2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione
CID 18421403
N,N-diethyl-4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide
CID 55498462
4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 11940440
4-[(1-benzylimidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 18139034
7,8-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
CID 2044963
4-(2,3-dihydroindol-1-ylmethyl)-7-hydroxy-8-methylchromen-2-one
CID 6215321
7-hydroxy-8-methyl-4-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 27202698
7-hydroxy-8-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 32732088

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one?
The IUPAC name of 4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one (CID 31270944) is 4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one.
What is the SMILES notation for 4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one?
The canonical SMILES for 4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one is Cc1c(O)ccc2c(CN3CCCN(Cc4ccccc4)CC3)cc(=O)oc12.
What is the InChIKey of 4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one?
The InChIKey is GIMCIDHHNPNMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-17-21(26)9-8-20-19(14-22(27)28-23(17)20)16-25-11-5-10-24(12-13-25)15-18-6-3-2-4-7-18/h2-4,6-9,14,26H,5,10-13,15-16H2,1H3.
What are the key properties of 4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one?
4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one has a molecular weight of 378.47 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one is sourced from PubChem (CID 31270944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).