1-ethyl-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepin-2-one

C26H22FN3O — CID 15614817

IUPAC1-ethyl-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepin-2-one
SMILESCCN1C(=O)C(Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C26H22FN3O/c1-2-30-24-14-8-5-11-20(24)25(19-10-3-6-12-21(19)27)29-23(26(30)31)15-17-16-28-22-13-7-4-9-18(17)22/h3-14,16,23,28H,2,15H2,1H3
InChIKeyJOLOUZJAXJSROX-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.12
Rot. Bonds4

About 1-ethyl-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepin-2-one

1-ethyl-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 15614817) has the molecular formula C26H22FN3O and a molecular weight of 411.48 g/mol. Its IUPAC name is 1-ethyl-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-ethyl-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepin-2-one
PubChem CID15614817
Molecular FormulaC26H22FN3O
Molecular Weight411.48 g/mol
Exact Mass411.17
IUPAC Name1-ethyl-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepin-2-one
SMILESCCN1C(=O)C(Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C26H22FN3O/c1-2-30-24-14-8-5-11-20(24)25(19-10-3-6-12-21(19)27)29-23(26(30)31)15-17-16-28-22-13-7-4-9-18(17)22/h3-14,16,23,28H,2,15H2,1H3
InChIKeyJOLOUZJAXJSROX-UHFFFAOYSA-N
XLogP5.12
TPSA48.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-chloro-5-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-1-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 136785776
(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-yl)-6-methyl-1-pentyl-3H-1,4-benzodiazepin-2-one
CID 54068803
(3Z)-1-ethyl-3-(1H-indol-3-ylmethylidene)indol-2-one
CID 5425458
N-(4-ethylphenyl)-2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide
CID 4104352
2-(1H-indol-3-yl)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)acetamide
CID 15200522
2-(1H-indol-3-ylmethyl)isoindole-1,3-dione
CID 12504745
(5S)-3-[(2,3-difluorophenyl)methyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
CID 51532327
N-butyl-2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide
CID 4133275
2-[1-(1-benzothiophen-3-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
CID 19081289
(3R)-3-amino-5-(2-fluorophenyl)-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-2-one
CID 54117531
2-[5-(2-fluorophenyl)-1-(2-methylprop-2-enyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
CID 139681953
5-[(2-chlorophenyl)methylsulfanyl]-2-(1H-indol-3-ylmethyl)-2H-imidazo[1,2-c]quinazolin-3-one
CID 4671454

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1-ethyl-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepin-2-one (CID 15614817) is 1-ethyl-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-ethyl-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-ethyl-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepin-2-one is CCN1C(=O)C(Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21.
What is the InChIKey of 1-ethyl-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is JOLOUZJAXJSROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O/c1-2-30-24-14-8-5-11-20(24)25(19-10-3-6-12-21(19)27)29-23(26(30)31)15-17-16-28-22-13-7-4-9-18(17)22/h3-14,16,23,28H,2,15H2,1H3.
What are the key properties of 1-ethyl-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepin-2-one?
1-ethyl-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 411.48 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 15614817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).