4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-6,7-dimethylchromen-2-one

C23H25FN2O2 — CID 87019513

IUPAC4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCCN(c4ccc(F)cc4)CC3)c2cc1C
InChIInChI=1S/C23H25FN2O2/c1-16-12-21-18(14-23(27)28-22(21)13-17(16)2)15-25-8-3-9-26(11-10-25)20-6-4-19(24)5-7-20/h4-7,12-14H,3,8-11,15H2,1-2H3
InChIKeyLWXDGZBBEVPEDZ-UHFFFAOYSA-N
MW380.46 g/mol
LogP4.26
Rot. Bonds3

About 4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-6,7-dimethylchromen-2-one

4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-6,7-dimethylchromen-2-one (PubChem CID 87019513) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-6,7-dimethylchromen-2-one
PubChem CID87019513
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCCN(c4ccc(F)cc4)CC3)c2cc1C
InChIInChI=1S/C23H25FN2O2/c1-16-12-21-18(14-23(27)28-22(21)13-17(16)2)15-25-8-3-9-26(11-10-25)20-6-4-19(24)5-7-20/h4-7,12-14H,3,8-11,15H2,1-2H3
InChIKeyLWXDGZBBEVPEDZ-UHFFFAOYSA-N
XLogP4.26
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 54.26
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

6-ethyl-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]chromen-2-one
CID 665648
4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263
6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one
CID 18136600
4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 27184655
6-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 6485174
6,7-dimethyl-4-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]chromen-2-one;formic acid
CID 172896482
3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 51250107
6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 32721476
4-[(4-benzoylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 9223197
4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 3922922
6-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 2078040
1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 87015648

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-6,7-dimethylchromen-2-one (CID 87019513) is 4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-6,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(CN3CCCN(c4ccc(F)cc4)CC3)c2cc1C.
What is the InChIKey of 4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-6,7-dimethylchromen-2-one?
The InChIKey is LWXDGZBBEVPEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2/c1-16-12-21-18(14-23(27)28-22(21)13-17(16)2)15-25-8-3-9-26(11-10-25)20-6-4-19(24)5-7-20/h4-7,12-14H,3,8-11,15H2,1-2H3.
What are the key properties of 4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-6,7-dimethylchromen-2-one?
4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-6,7-dimethylchromen-2-one has a molecular weight of 380.46 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 87019513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).