8-[4-(4-benzylpiperidin-1-yl)butanoyl]-6-[(3-fluorophenyl)methyl]-2,4-dihydrotriazolo[4,5-d][1]benzazepin-5-one

C33H34FN5O2 — CID 58538858

IUPAC8-[4-(4-benzylpiperidin-1-yl)butanoyl]-6-[(3-fluorophenyl)methyl]-2,4-dihydrotriazolo[4,5-d][1]benzazepin-5-one
SMILESO=C(CCCN1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)Cc1n[nH]nc1-2
InChIInChI=1S/C33H34FN5O2/c34-27-9-4-8-25(19-27)22-39-30-20-26(11-12-28(30)33-29(21-32(39)41)35-37-36-33)31(40)10-5-15-38-16-13-24(14-17-38)18-23-6-2-1-3-7-23/h1-4,6-9,11-12,19-20,24H,5,10,13-18,21-22H2,(H,35,36,37)
InChIKeyQGRPWIYVXNSIIX-UHFFFAOYSA-N
MW551.67 g/mol
LogP5.62
Rot. Bonds9

About 8-[4-(4-benzylpiperidin-1-yl)butanoyl]-6-[(3-fluorophenyl)methyl]-2,4-dihydrotriazolo[4,5-d][1]benzazepin-5-one

8-[4-(4-benzylpiperidin-1-yl)butanoyl]-6-[(3-fluorophenyl)methyl]-2,4-dihydrotriazolo[4,5-d][1]benzazepin-5-one (PubChem CID 58538858) has the molecular formula C33H34FN5O2 and a molecular weight of 551.67 g/mol. Its IUPAC name is 8-[4-(4-benzylpiperidin-1-yl)butanoyl]-6-[(3-fluorophenyl)methyl]-2,4-dihydrotriazolo[4,5-d][1]benzazepin-5-one.

Molecular Properties

Compound Name8-[4-(4-benzylpiperidin-1-yl)butanoyl]-6-[(3-fluorophenyl)methyl]-2,4-dihydrotriazolo[4,5-d][1]benzazepin-5-one
PubChem CID58538858
Molecular FormulaC33H34FN5O2
Molecular Weight551.67 g/mol
Exact Mass551.27
IUPAC Name8-[4-(4-benzylpiperidin-1-yl)butanoyl]-6-[(3-fluorophenyl)methyl]-2,4-dihydrotriazolo[4,5-d][1]benzazepin-5-one
SMILESO=C(CCCN1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)Cc1n[nH]nc1-2
InChIInChI=1S/C33H34FN5O2/c34-27-9-4-8-25(19-27)22-39-30-20-26(11-12-28(30)33-29(21-32(39)41)35-37-36-33)31(40)10-5-15-38-16-13-24(14-17-38)18-23-6-2-1-3-7-23/h1-4,6-9,11-12,19-20,24H,5,10,13-18,21-22H2,(H,35,36,37)
InChIKeyQGRPWIYVXNSIIX-UHFFFAOYSA-N
XLogP5.62
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-benzylpiperidin-1-yl)butanoyl]-6-[(3-fluorophenyl)methyl]-2,4-dihydrotriazolo[4,5-d][1]benzazepin-5-one?
The IUPAC name of 8-[4-(4-benzylpiperidin-1-yl)butanoyl]-6-[(3-fluorophenyl)methyl]-2,4-dihydrotriazolo[4,5-d][1]benzazepin-5-one (CID 58538858) is 8-[4-(4-benzylpiperidin-1-yl)butanoyl]-6-[(3-fluorophenyl)methyl]-2,4-dihydrotriazolo[4,5-d][1]benzazepin-5-one.
What is the SMILES notation for 8-[4-(4-benzylpiperidin-1-yl)butanoyl]-6-[(3-fluorophenyl)methyl]-2,4-dihydrotriazolo[4,5-d][1]benzazepin-5-one?
The canonical SMILES for 8-[4-(4-benzylpiperidin-1-yl)butanoyl]-6-[(3-fluorophenyl)methyl]-2,4-dihydrotriazolo[4,5-d][1]benzazepin-5-one is O=C(CCCN1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)Cc1n[nH]nc1-2.
What is the InChIKey of 8-[4-(4-benzylpiperidin-1-yl)butanoyl]-6-[(3-fluorophenyl)methyl]-2,4-dihydrotriazolo[4,5-d][1]benzazepin-5-one?
The InChIKey is QGRPWIYVXNSIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O2/c34-27-9-4-8-25(19-27)22-39-30-20-26(11-12-28(30)33-29(21-32(39)41)35-37-36-33)31(40)10-5-15-38-16-13-24(14-17-38)18-23-6-2-1-3-7-23/h1-4,6-9,11-12,19-20,24H,5,10,13-18,21-22H2,(H,35,36,37).
What are the key properties of 8-[4-(4-benzylpiperidin-1-yl)butanoyl]-6-[(3-fluorophenyl)methyl]-2,4-dihydrotriazolo[4,5-d][1]benzazepin-5-one?
8-[4-(4-benzylpiperidin-1-yl)butanoyl]-6-[(3-fluorophenyl)methyl]-2,4-dihydrotriazolo[4,5-d][1]benzazepin-5-one has a molecular weight of 551.67 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-benzylpiperidin-1-yl)butanoyl]-6-[(3-fluorophenyl)methyl]-2,4-dihydrotriazolo[4,5-d][1]benzazepin-5-one is sourced from PubChem (CID 58538858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).