2-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid

C26H20FN3O3 — CID 15167776

IUPAC2-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C26H20FN3O3/c27-20-10-4-1-8-18(20)25-19-9-3-6-12-23(19)30(15-24(31)32)26(33)22(29-25)13-16-14-28-21-11-5-2-7-17(16)21/h1-12,14,22,28H,13,15H2,(H,31,32)/t22-/m1/s1
InChIKeyOFQQGLDSRFZVNG-JOCHJYFZSA-N
MW441.46 g/mol
LogP4.19
Rot. Bonds5

About 2-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid

2-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid (PubChem CID 15167776) has the molecular formula C26H20FN3O3 and a molecular weight of 441.46 g/mol. Its IUPAC name is 2-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
PubChem CID15167776
Molecular FormulaC26H20FN3O3
Molecular Weight441.46 g/mol
Exact Mass441.15
IUPAC Name2-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C26H20FN3O3/c27-20-10-4-1-8-18(20)25-19-9-3-6-12-23(19)30(15-24(31)32)26(33)22(29-25)13-16-14-28-21-11-5-2-7-17(16)21/h1-12,14,22,28H,13,15H2,(H,31,32)/t22-/m1/s1
InChIKeyOFQQGLDSRFZVNG-JOCHJYFZSA-N
XLogP4.19
TPSA85.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid?
The IUPAC name of 2-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid (CID 15167776) is 2-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid?
The canonical SMILES for 2-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid is O=C(O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21.
What is the InChIKey of 2-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid?
The InChIKey is OFQQGLDSRFZVNG-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H20FN3O3/c27-20-10-4-1-8-18(20)25-19-9-3-6-12-23(19)30(15-24(31)32)26(33)22(29-25)13-16-14-28-21-11-5-2-7-17(16)21/h1-12,14,22,28H,13,15H2,(H,31,32)/t22-/m1/s1.
What are the key properties of 2-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid?
2-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid has a molecular weight of 441.46 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid is sourced from PubChem (CID 15167776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).