1-ethyl-4-hydroxy-5-phenyl-3-[4-(piperazin-1-ylmethyl)phenyl]-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-2-one

C29H31F3N4O2 — CID 162601858

IUPAC1-ethyl-4-hydroxy-5-phenyl-3-[4-(piperazin-1-ylmethyl)phenyl]-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-2-one
SMILESCCN1C(=O)C(c2ccc(CN3CCNCC3)cc2)C(O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C29H31F3N4O2/c1-2-35-24-13-12-22(29(30,31)32)18-25(24)36(23-6-4-3-5-7-23)28(38)26(27(35)37)21-10-8-20(9-11-21)19-34-16-14-33-15-17-34/h3-13,18,26,28,33,38H,2,14-17,19H2,1H3
InChIKeyYOUGBYSMJFZGTB-UHFFFAOYSA-N
MW524.59 g/mol
LogP4.72
Rot. Bonds5

About 1-ethyl-4-hydroxy-5-phenyl-3-[4-(piperazin-1-ylmethyl)phenyl]-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-2-one

1-ethyl-4-hydroxy-5-phenyl-3-[4-(piperazin-1-ylmethyl)phenyl]-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-2-one (PubChem CID 162601858) has the molecular formula C29H31F3N4O2 and a molecular weight of 524.59 g/mol. Its IUPAC name is 1-ethyl-4-hydroxy-5-phenyl-3-[4-(piperazin-1-ylmethyl)phenyl]-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name1-ethyl-4-hydroxy-5-phenyl-3-[4-(piperazin-1-ylmethyl)phenyl]-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-2-one
PubChem CID162601858
Molecular FormulaC29H31F3N4O2
Molecular Weight524.59 g/mol
Exact Mass524.24
IUPAC Name1-ethyl-4-hydroxy-5-phenyl-3-[4-(piperazin-1-ylmethyl)phenyl]-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-2-one
SMILESCCN1C(=O)C(c2ccc(CN3CCNCC3)cc2)C(O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C29H31F3N4O2/c1-2-35-24-13-12-22(29(30,31)32)18-25(24)36(23-6-4-3-5-7-23)28(38)26(27(35)37)21-10-8-20(9-11-21)19-34-16-14-33-15-17-34/h3-13,18,26,28,33,38H,2,14-17,19H2,1H3
InChIKeyYOUGBYSMJFZGTB-UHFFFAOYSA-N
XLogP4.72
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.59
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-hydroxy-5-phenyl-3-[4-(piperazin-1-ylmethyl)phenyl]-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 1-ethyl-4-hydroxy-5-phenyl-3-[4-(piperazin-1-ylmethyl)phenyl]-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-2-one (CID 162601858) is 1-ethyl-4-hydroxy-5-phenyl-3-[4-(piperazin-1-ylmethyl)phenyl]-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 1-ethyl-4-hydroxy-5-phenyl-3-[4-(piperazin-1-ylmethyl)phenyl]-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 1-ethyl-4-hydroxy-5-phenyl-3-[4-(piperazin-1-ylmethyl)phenyl]-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-2-one is CCN1C(=O)C(c2ccc(CN3CCNCC3)cc2)C(O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-ethyl-4-hydroxy-5-phenyl-3-[4-(piperazin-1-ylmethyl)phenyl]-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is YOUGBYSMJFZGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O2/c1-2-35-24-13-12-22(29(30,31)32)18-25(24)36(23-6-4-3-5-7-23)28(38)26(27(35)37)21-10-8-20(9-11-21)19-34-16-14-33-15-17-34/h3-13,18,26,28,33,38H,2,14-17,19H2,1H3.
What are the key properties of 1-ethyl-4-hydroxy-5-phenyl-3-[4-(piperazin-1-ylmethyl)phenyl]-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-2-one?
1-ethyl-4-hydroxy-5-phenyl-3-[4-(piperazin-1-ylmethyl)phenyl]-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 524.59 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-hydroxy-5-phenyl-3-[4-(piperazin-1-ylmethyl)phenyl]-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 162601858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).