[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone

C22H26FN3O2 — CID 118760599

IUPAC[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
SMILESCOc1nc2c(cc1C(=O)N1CCCN(Cc3ccccc3F)CC1)CCC2
InChIInChI=1S/C22H26FN3O2/c1-28-21-18(14-16-7-4-9-20(16)24-21)22(27)26-11-5-10-25(12-13-26)15-17-6-2-3-8-19(17)23/h2-3,6,8,14H,4-5,7,9-13,15H2,1H3
InChIKeyUFBZTLZGTSIFOU-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.07
Rot. Bonds4

About [4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone

[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone (PubChem CID 118760599) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is [4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
PubChem CID118760599
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
SMILESCOc1nc2c(cc1C(=O)N1CCCN(Cc3ccccc3F)CC1)CCC2
InChIInChI=1S/C22H26FN3O2/c1-28-21-18(14-16-7-4-9-20(16)24-21)22(27)26-11-5-10-25(12-13-26)15-17-6-2-3-8-19(17)23/h2-3,6,8,14H,4-5,7,9-13,15H2,1H3
InChIKeyUFBZTLZGTSIFOU-UHFFFAOYSA-N
XLogP3.07
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,6S)-7-[(2,3-difluorophenyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
CID 138807653
(2,3-difluoro-6-methoxyphenyl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 70705968
(2,6-dimethoxyphenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 1112852
(7-fluoroisoquinolin-3-yl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 167888543
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476310
4-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-1-(4-methylphenyl)piperazin-2-one
CID 70767057
[4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
CID 72850348
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 27756694
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone
CID 43047826
(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 56749440
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 113074066
[2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 9467029

Frequently Asked Questions

What is the IUPAC name of [4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone?
The IUPAC name of [4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone (CID 118760599) is [4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone.
What is the SMILES notation for [4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone?
The canonical SMILES for [4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone is COc1nc2c(cc1C(=O)N1CCCN(Cc3ccccc3F)CC1)CCC2.
What is the InChIKey of [4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone?
The InChIKey is UFBZTLZGTSIFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-28-21-18(14-16-7-4-9-20(16)24-21)22(27)26-11-5-10-25(12-13-26)15-17-6-2-3-8-19(17)23/h2-3,6,8,14H,4-5,7,9-13,15H2,1H3.
What are the key properties of [4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone?
[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone has a molecular weight of 383.47 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone is sourced from PubChem (CID 118760599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).