1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C20H28FN5O — CID 56899305

IUPAC1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C)C1CN(C(=O)CCn2cncn2)CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C20H28FN5O/c1-16(2)19-13-25(20(27)8-11-26-15-22-14-23-26)10-3-9-24(19)12-17-4-6-18(21)7-5-17/h4-7,14-16,19H,3,8-13H2,1-2H3
InChIKeyOHMKQWHZSXRFKW-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.57
Rot. Bonds6

About 1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 56899305) has the molecular formula C20H28FN5O and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID56899305
Molecular FormulaC20H28FN5O
Molecular Weight373.48 g/mol
Exact Mass373.23
IUPAC Name1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C)C1CN(C(=O)CCn2cncn2)CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C20H28FN5O/c1-16(2)19-13-25(20(27)8-11-26-15-22-14-23-26)10-3-9-24(19)12-17-4-6-18(21)7-5-17/h4-7,14-16,19H,3,8-13H2,1-2H3
InChIKeyOHMKQWHZSXRFKW-UHFFFAOYSA-N
XLogP2.57
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 56899305) is 1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is CC(C)C1CN(C(=O)CCn2cncn2)CCCN1Cc1ccc(F)cc1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is OHMKQWHZSXRFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O/c1-16(2)19-13-25(20(27)8-11-26-15-22-14-23-26)10-3-9-24(19)12-17-4-6-18(21)7-5-17/h4-7,14-16,19H,3,8-13H2,1-2H3.
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 373.48 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 56899305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).