1-[(4-fluorophenyl)methyl]-6-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one

C23H26FN3O2S — CID 110260571

IUPAC1-[(4-fluorophenyl)methyl]-6-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one
SMILESCc1ncsc1C(=O)N1CCC(C2CC=CCN(Cc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C23H26FN3O2S/c1-16-21(30-15-25-16)23(29)26-12-9-18(10-13-26)20-4-2-3-11-27(22(20)28)14-17-5-7-19(24)8-6-17/h2-3,5-8,15,18,20H,4,9-14H2,1H3
InChIKeyMOTLTYAXIGIGJR-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.05
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-6-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one

1-[(4-fluorophenyl)methyl]-6-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one (PubChem CID 110260571) has the molecular formula C23H26FN3O2S and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one
PubChem CID110260571
Molecular FormulaC23H26FN3O2S
Molecular Weight427.55 g/mol
Exact Mass427.17
IUPAC Name1-[(4-fluorophenyl)methyl]-6-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one
SMILESCc1ncsc1C(=O)N1CCC(C2CC=CCN(Cc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C23H26FN3O2S/c1-16-21(30-15-25-16)23(29)26-12-9-18(10-13-26)20-4-2-3-11-27(22(20)28)14-17-5-7-19(24)8-6-17/h2-3,5-8,15,18,20H,4,9-14H2,1H3
InChIKeyMOTLTYAXIGIGJR-UHFFFAOYSA-N
XLogP4.05
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-6-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one (CID 110260571) is 1-[(4-fluorophenyl)methyl]-6-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one is Cc1ncsc1C(=O)N1CCC(C2CC=CCN(Cc3ccc(F)cc3)C2=O)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one?
The InChIKey is MOTLTYAXIGIGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2S/c1-16-21(30-15-25-16)23(29)26-12-9-18(10-13-26)20-4-2-3-11-27(22(20)28)14-17-5-7-19(24)8-6-17/h2-3,5-8,15,18,20H,4,9-14H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-6-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one?
1-[(4-fluorophenyl)methyl]-6-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one has a molecular weight of 427.55 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-6-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one is sourced from PubChem (CID 110260571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).