6,7-dimethyl-4-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]chromen-2-one;formic acid

C24H29N3O4 — CID 172896482

IUPAC6,7-dimethyl-4-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]chromen-2-one;formic acid
SMILESCc1cc2oc(=O)cc(CN3CCCN(Cc4ccccn4)CC3)c2cc1C.O=CO
InChIInChI=1S/C23H27N3O2.CH2O2/c1-17-12-21-19(14-23(27)28-22(21)13-18(17)2)15-25-8-5-9-26(11-10-25)16-20-6-3-4-7-24-20;2-1-3/h3-4,6-7,12-14H,5,8-11,15-16H2,1-2H3;1H,(H,2,3)
InChIKeyVUSXCACZWHLFPR-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.21
Rot. Bonds4

About 6,7-dimethyl-4-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]chromen-2-one;formic acid

6,7-dimethyl-4-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]chromen-2-one;formic acid (PubChem CID 172896482) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 6,7-dimethyl-4-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]chromen-2-one;formic acid.

Molecular Properties

Compound Name6,7-dimethyl-4-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]chromen-2-one;formic acid
PubChem CID172896482
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name6,7-dimethyl-4-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]chromen-2-one;formic acid
SMILESCc1cc2oc(=O)cc(CN3CCCN(Cc4ccccn4)CC3)c2cc1C.O=CO
InChIInChI=1S/C23H27N3O2.CH2O2/c1-17-12-21-19(14-23(27)28-22(21)13-18(17)2)15-25-8-5-9-26(11-10-25)16-20-6-3-4-7-24-20;2-1-3/h3-4,6-7,12-14H,5,8-11,15-16H2,1-2H3;1H,(H,2,3)
InChIKeyVUSXCACZWHLFPR-UHFFFAOYSA-N
XLogP3.21
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,7-dimethyl-4-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]chromen-2-one;formic acid with MolForge

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Related Compounds

4-[(4-benzoylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 9223197
4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263
4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 87019513
6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one
CID 18136600
6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
CID 71881985
4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 27184655
7-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]chromen-2-one
CID 23606550
2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 86913191
4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 32578944
6,7-dimethyl-2-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]chromen-4-one
CID 39835663
6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 32721476
4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 3922922

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]chromen-2-one;formic acid?
The IUPAC name of 6,7-dimethyl-4-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]chromen-2-one;formic acid (CID 172896482) is 6,7-dimethyl-4-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]chromen-2-one;formic acid.
What is the SMILES notation for 6,7-dimethyl-4-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]chromen-2-one;formic acid?
The canonical SMILES for 6,7-dimethyl-4-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]chromen-2-one;formic acid is Cc1cc2oc(=O)cc(CN3CCCN(Cc4ccccn4)CC3)c2cc1C.O=CO.
What is the InChIKey of 6,7-dimethyl-4-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]chromen-2-one;formic acid?
The InChIKey is VUSXCACZWHLFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2.CH2O2/c1-17-12-21-19(14-23(27)28-22(21)13-18(17)2)15-25-8-5-9-26(11-10-25)16-20-6-3-4-7-24-20;2-1-3/h3-4,6-7,12-14H,5,8-11,15-16H2,1-2H3;1H,(H,2,3).
What are the key properties of 6,7-dimethyl-4-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]chromen-2-one;formic acid?
6,7-dimethyl-4-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]chromen-2-one;formic acid has a molecular weight of 423.51 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]chromen-2-one;formic acid is sourced from PubChem (CID 172896482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).