1-ethyl-4-hydroxy-5-phenyl-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-7-(trifluoromethyl)-4H-1,3,5-benzotriazepin-2-one

C30H34F3N5O2 — CID 123140098

IUPAC1-ethyl-4-hydroxy-5-phenyl-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-7-(trifluoromethyl)-4H-1,3,5-benzotriazepin-2-one
SMILESCCN1C(=O)N(c2ccc(CNCCN3CCCC3)cc2)C(O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C30H34F3N5O2/c1-2-36-26-15-12-23(30(31,32)33)20-27(26)37(24-8-4-3-5-9-24)29(40)38(28(36)39)25-13-10-22(11-14-25)21-34-16-19-35-17-6-7-18-35/h3-5,8-15,20,29,34,40H,2,6-7,16-19,21H2,1H3
InChIKeyUSRGGMZDKPJPBG-UHFFFAOYSA-N
MW553.63 g/mol
LogP5.77
Rot. Bonds8

About 1-ethyl-4-hydroxy-5-phenyl-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-7-(trifluoromethyl)-4H-1,3,5-benzotriazepin-2-one

1-ethyl-4-hydroxy-5-phenyl-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-7-(trifluoromethyl)-4H-1,3,5-benzotriazepin-2-one (PubChem CID 123140098) has the molecular formula C30H34F3N5O2 and a molecular weight of 553.63 g/mol. Its IUPAC name is 1-ethyl-4-hydroxy-5-phenyl-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-7-(trifluoromethyl)-4H-1,3,5-benzotriazepin-2-one.

Molecular Properties

Compound Name1-ethyl-4-hydroxy-5-phenyl-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-7-(trifluoromethyl)-4H-1,3,5-benzotriazepin-2-one
PubChem CID123140098
Molecular FormulaC30H34F3N5O2
Molecular Weight553.63 g/mol
Exact Mass553.27
IUPAC Name1-ethyl-4-hydroxy-5-phenyl-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-7-(trifluoromethyl)-4H-1,3,5-benzotriazepin-2-one
SMILESCCN1C(=O)N(c2ccc(CNCCN3CCCC3)cc2)C(O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C30H34F3N5O2/c1-2-36-26-15-12-23(30(31,32)33)20-27(26)37(24-8-4-3-5-9-24)29(40)38(28(36)39)25-13-10-22(11-14-25)21-34-16-19-35-17-6-7-18-35/h3-5,8-15,20,29,34,40H,2,6-7,16-19,21H2,1H3
InChIKeyUSRGGMZDKPJPBG-UHFFFAOYSA-N
XLogP5.77
TPSA62.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-hydroxy-5-phenyl-3-[4-(piperazin-1-ylmethyl)phenyl]-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-2-one
CID 162601858
4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid
CID 55097521
3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid
CID 171349399
2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 43767984
3-piperidin-1-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]propan-1-amine
CID 58788403
2-piperidin-1-yl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60697098
3-pyrrolidin-1-yl-N-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899287
N-benzyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
CID 62575078
4-[(2-piperidin-1-ylethylamino)methyl]benzonitrile
CID 60697219
N-benzyl-2-(1,4-diazepan-1-yl)ethanamine
CID 62833127
N-benzyl-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 24754485
(4aR,5S)-3-(2-phenylethyl)-N-(2-piperidin-1-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123659

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-hydroxy-5-phenyl-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-7-(trifluoromethyl)-4H-1,3,5-benzotriazepin-2-one?
The IUPAC name of 1-ethyl-4-hydroxy-5-phenyl-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-7-(trifluoromethyl)-4H-1,3,5-benzotriazepin-2-one (CID 123140098) is 1-ethyl-4-hydroxy-5-phenyl-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-7-(trifluoromethyl)-4H-1,3,5-benzotriazepin-2-one.
What is the SMILES notation for 1-ethyl-4-hydroxy-5-phenyl-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-7-(trifluoromethyl)-4H-1,3,5-benzotriazepin-2-one?
The canonical SMILES for 1-ethyl-4-hydroxy-5-phenyl-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-7-(trifluoromethyl)-4H-1,3,5-benzotriazepin-2-one is CCN1C(=O)N(c2ccc(CNCCN3CCCC3)cc2)C(O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-ethyl-4-hydroxy-5-phenyl-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-7-(trifluoromethyl)-4H-1,3,5-benzotriazepin-2-one?
The InChIKey is USRGGMZDKPJPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5O2/c1-2-36-26-15-12-23(30(31,32)33)20-27(26)37(24-8-4-3-5-9-24)29(40)38(28(36)39)25-13-10-22(11-14-25)21-34-16-19-35-17-6-7-18-35/h3-5,8-15,20,29,34,40H,2,6-7,16-19,21H2,1H3.
What are the key properties of 1-ethyl-4-hydroxy-5-phenyl-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-7-(trifluoromethyl)-4H-1,3,5-benzotriazepin-2-one?
1-ethyl-4-hydroxy-5-phenyl-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-7-(trifluoromethyl)-4H-1,3,5-benzotriazepin-2-one has a molecular weight of 553.63 g/mol, XLogP of 5.77, 8 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-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-7-(trifluoromethyl)-4H-1,3,5-benzotriazepin-2-one is sourced from PubChem (CID 123140098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).