[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-yl]-[4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone

C28H35FN4O — CID 110150075

IUPAC[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-yl]-[4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone
SMILESCN1CCC(Cc2ccc(F)cc2)(C(=O)N2CCCC(Cc3nccn4cccc34)CC2)CC1
InChIInChI=1S/C28H35FN4O/c1-31-17-11-28(12-18-31,21-23-6-8-24(29)9-7-23)27(34)33-15-2-4-22(10-16-33)20-25-26-5-3-14-32(26)19-13-30-25/h3,5-9,13-14,19,22H,2,4,10-12,15-18,20-21H2,1H3
InChIKeyXWRZNCDFSPVDKW-UHFFFAOYSA-N
MW462.61 g/mol
LogP4.60
Rot. Bonds5

About [4-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-yl]-[4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone

[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-yl]-[4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone (PubChem CID 110150075) has the molecular formula C28H35FN4O and a molecular weight of 462.61 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-yl]-[4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-yl]-[4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone
PubChem CID110150075
Molecular FormulaC28H35FN4O
Molecular Weight462.61 g/mol
Exact Mass462.28
IUPAC Name[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-yl]-[4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone
SMILESCN1CCC(Cc2ccc(F)cc2)(C(=O)N2CCCC(Cc3nccn4cccc34)CC2)CC1
InChIInChI=1S/C28H35FN4O/c1-31-17-11-28(12-18-31,21-23-6-8-24(29)9-7-23)27(34)33-15-2-4-22(10-16-33)20-25-26-5-3-14-32(26)19-13-30-25/h3,5-9,13-14,19,22H,2,4,10-12,15-18,20-21H2,1H3
InChIKeyXWRZNCDFSPVDKW-UHFFFAOYSA-N
XLogP4.60
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-yl]-[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone
CID 110148862
1H-pyrazol-5-yl-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone
CID 124955498
(4-benzyl-1-methylpiperidin-4-yl)-[4-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 155986485
[3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone
CID 124955152
[4-[(2-fluorophenyl)methyl]-1-methylpiperidin-4-yl]-[4-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 129457565
[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone
CID 120930215
1-[[1-(1H-imidazol-5-ylmethyl)azepan-4-yl]methyl]pyrrolo[1,2-a]pyrazine
CID 110098856
1-[(1-pyridin-3-ylsulfonylazepan-4-yl)methyl]pyrrolo[1,2-a]pyrazine
CID 110098861
(4-benzyloxan-4-yl)-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
CID 155984339
(4,4-difluoropiperidin-1-yl)-[4-[(3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone
CID 110090792
[4-(4-methylphenyl)oxan-4-yl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125006077
(4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone
CID 155986484

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-yl]-[4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-yl]-[4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone (CID 110150075) is [4-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-yl]-[4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-yl]-[4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-yl]-[4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone is CN1CCC(Cc2ccc(F)cc2)(C(=O)N2CCCC(Cc3nccn4cccc34)CC2)CC1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-yl]-[4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone?
The InChIKey is XWRZNCDFSPVDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O/c1-31-17-11-28(12-18-31,21-23-6-8-24(29)9-7-23)27(34)33-15-2-4-22(10-16-33)20-25-26-5-3-14-32(26)19-13-30-25/h3,5-9,13-14,19,22H,2,4,10-12,15-18,20-21H2,1H3.
What are the key properties of [4-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-yl]-[4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone?
[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-yl]-[4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone has a molecular weight of 462.61 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-yl]-[4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone is sourced from PubChem (CID 110150075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).