3-phenyl-1-(8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one

C24H27N5O — CID 51360922

IUPAC3-phenyl-1-(8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one
SMILESO=C(CCc1ccccc1)N1Cc2cc(N3CCCCC3)ccc2-n2nncc2C1
InChIInChI=1S/C24H27N5O/c30-24(12-9-19-7-3-1-4-8-19)28-17-20-15-21(27-13-5-2-6-14-27)10-11-23(20)29-22(18-28)16-25-26-29/h1,3-4,7-8,10-11,15-16H,2,5-6,9,12-14,17-18H2
InChIKeyUXESLRVWWAYNKK-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.73
Rot. Bonds4

About 3-phenyl-1-(8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one

3-phenyl-1-(8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one (PubChem CID 51360922) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-phenyl-1-(8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-(8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one
PubChem CID51360922
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name3-phenyl-1-(8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one
SMILESO=C(CCc1ccccc1)N1Cc2cc(N3CCCCC3)ccc2-n2nncc2C1
InChIInChI=1S/C24H27N5O/c30-24(12-9-19-7-3-1-4-8-19)28-17-20-15-21(27-13-5-2-6-14-27)10-11-23(20)29-22(18-28)16-25-26-29/h1,3-4,7-8,10-11,15-16H,2,5-6,9,12-14,17-18H2
InChIKeyUXESLRVWWAYNKK-UHFFFAOYSA-N
XLogP3.73
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one?
The IUPAC name of 3-phenyl-1-(8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one (CID 51360922) is 3-phenyl-1-(8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one.
What is the SMILES notation for 3-phenyl-1-(8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one?
The canonical SMILES for 3-phenyl-1-(8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one is O=C(CCc1ccccc1)N1Cc2cc(N3CCCCC3)ccc2-n2nncc2C1.
What is the InChIKey of 3-phenyl-1-(8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one?
The InChIKey is UXESLRVWWAYNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c30-24(12-9-19-7-3-1-4-8-19)28-17-20-15-21(27-13-5-2-6-14-27)10-11-23(20)29-22(18-28)16-25-26-29/h1,3-4,7-8,10-11,15-16H,2,5-6,9,12-14,17-18H2.
What are the key properties of 3-phenyl-1-(8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one?
3-phenyl-1-(8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one has a molecular weight of 401.51 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(8-piperidin-1-yl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)propan-1-one is sourced from PubChem (CID 51360922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).