ethyl 1-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-4-carboxylate

C23H28FN3O3 — CID 20904947

IUPACethyl 1-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2nc(-c3cccc(F)c3)n3c2CCCCC3)CC1
InChIInChI=1S/C23H28FN3O3/c1-2-30-23(29)16-10-13-26(14-11-16)22(28)20-19-9-4-3-5-12-27(19)21(25-20)17-7-6-8-18(24)15-17/h6-8,15-16H,2-5,9-14H2,1H3
InChIKeyHREYWBBUCRFHLA-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.83
Rot. Bonds4

About ethyl 1-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-4-carboxylate

ethyl 1-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-4-carboxylate (PubChem CID 20904947) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is ethyl 1-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-4-carboxylate
PubChem CID20904947
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Nameethyl 1-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2nc(-c3cccc(F)c3)n3c2CCCCC3)CC1
InChIInChI=1S/C23H28FN3O3/c1-2-30-23(29)16-10-13-26(14-11-16)22(28)20-19-9-4-3-5-12-27(19)21(25-20)17-7-6-8-18(24)15-17/h6-8,15-16H,2-5,9-14H2,1H3
InChIKeyHREYWBBUCRFHLA-UHFFFAOYSA-N
XLogP3.83
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-4-carboxylate (CID 20904947) is ethyl 1-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2nc(-c3cccc(F)c3)n3c2CCCCC3)CC1.
What is the InChIKey of ethyl 1-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-4-carboxylate?
The InChIKey is HREYWBBUCRFHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-2-30-23(29)16-10-13-26(14-11-16)22(28)20-19-9-4-3-5-12-27(19)21(25-20)17-7-6-8-18(24)15-17/h6-8,15-16H,2-5,9-14H2,1H3.
What are the key properties of ethyl 1-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-4-carboxylate?
ethyl 1-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-4-carboxylate has a molecular weight of 413.49 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 20904947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).