methyl 7-[3-(2-fluorophenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate

C21H23FN2O3 — CID 131687954

IUPACmethyl 7-[3-(2-fluorophenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate
SMILESCOC(=O)c1cc2c(nc1C)CCN(C(=O)CCc1ccccc1F)CC2
InChIInChI=1S/C21H23FN2O3/c1-14-17(21(26)27-2)13-16-9-11-24(12-10-19(16)23-14)20(25)8-7-15-5-3-4-6-18(15)22/h3-6,13H,7-12H2,1-2H3
InChIKeyJCSRNTDJCAMUGM-UHFFFAOYSA-N
MW370.42 g/mol
LogP2.88
Rot. Bonds4

About methyl 7-[3-(2-fluorophenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate

methyl 7-[3-(2-fluorophenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate (PubChem CID 131687954) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is methyl 7-[3-(2-fluorophenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[3-(2-fluorophenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate
PubChem CID131687954
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Namemethyl 7-[3-(2-fluorophenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate
SMILESCOC(=O)c1cc2c(nc1C)CCN(C(=O)CCc1ccccc1F)CC2
InChIInChI=1S/C21H23FN2O3/c1-14-17(21(26)27-2)13-16-9-11-24(12-10-19(16)23-14)20(25)8-7-15-5-3-4-6-18(15)22/h3-6,13H,7-12H2,1-2H3
InChIKeyJCSRNTDJCAMUGM-UHFFFAOYSA-N
XLogP2.88
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 7-[3-(2-fluorophenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate with MolForge

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Related Compounds

1-(4,4-dimethoxypiperidin-1-yl)-3-(2-fluorophenyl)propan-1-one
CID 112534879
methyl 2-methyl-7-(thiadiazole-4-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate
CID 131687945
methyl 7-cyclopropylsulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate
CID 155874253
4-[3-(2-fluorophenyl)propanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110421664
1-[4-[3-(2-fluorophenyl)propanoyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802493
1-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110804143
1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110241586
3-(2-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one
CID 110611237
3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one
CID 110611427
N-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-2-methylpropanamide
CID 110822692
1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110611618
3-(2-fluorophenyl)-1-(4-pyrrol-1-ylpiperidin-1-yl)propan-1-one
CID 110721311

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-(2-fluorophenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate?
The IUPAC name of methyl 7-[3-(2-fluorophenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate (CID 131687954) is methyl 7-[3-(2-fluorophenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate.
What is the SMILES notation for methyl 7-[3-(2-fluorophenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate?
The canonical SMILES for methyl 7-[3-(2-fluorophenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate is COC(=O)c1cc2c(nc1C)CCN(C(=O)CCc1ccccc1F)CC2.
What is the InChIKey of methyl 7-[3-(2-fluorophenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate?
The InChIKey is JCSRNTDJCAMUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-14-17(21(26)27-2)13-16-9-11-24(12-10-19(16)23-14)20(25)8-7-15-5-3-4-6-18(15)22/h3-6,13H,7-12H2,1-2H3.
What are the key properties of methyl 7-[3-(2-fluorophenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate?
methyl 7-[3-(2-fluorophenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate has a molecular weight of 370.42 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-(2-fluorophenyl)propanoyl]-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate is sourced from PubChem (CID 131687954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).