[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

C19H28FN3O3S — CID 38045381

IUPAC[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C19H28FN3O3S/c1-27(25,26)23-11-7-17(8-12-23)19(24)22-10-2-9-21(13-14-22)15-16-3-5-18(20)6-4-16/h3-6,17H,2,7-15H2,1H3
InChIKeySYJJCDNGZJCUDW-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.53
Rot. Bonds4

About [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (PubChem CID 38045381) has the molecular formula C19H28FN3O3S and a molecular weight of 397.52 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
PubChem CID38045381
Molecular FormulaC19H28FN3O3S
Molecular Weight397.52 g/mol
Exact Mass397.18
IUPAC Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C19H28FN3O3S/c1-27(25,26)23-11-7-17(8-12-23)19(24)22-10-2-9-21(13-14-22)15-16-3-5-18(20)6-4-16/h3-6,17H,2,7-15H2,1H3
InChIKeySYJJCDNGZJCUDW-UHFFFAOYSA-N
XLogP1.53
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (CID 38045381) is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is CS(=O)(=O)N1CCC(C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)CC1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The InChIKey is SYJJCDNGZJCUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O3S/c1-27(25,26)23-11-7-17(8-12-23)19(24)22-10-2-9-21(13-14-22)15-16-3-5-18(20)6-4-16/h3-6,17H,2,7-15H2,1H3.
What are the key properties of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone has a molecular weight of 397.52 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 38045381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).