2-[7-[4-(1H-benzimidazol-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]-1,4-dimethyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid

C23H23N5O4 — CID 70158063

IUPAC2-[7-[4-(1H-benzimidazol-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]-1,4-dimethyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN1Cc2cc(C3=NC(c4nc5ccccc5[nH]4)CO3)ccc2N(C)C(CC(=O)O)C1=O
InChIInChI=1S/C23H23N5O4/c1-27-11-14-9-13(7-8-18(14)28(2)19(23(27)31)10-20(29)30)22-26-17(12-32-22)21-24-15-5-3-4-6-16(15)25-21/h3-9,17,19H,10-12H2,1-2H3,(H,24,25)(H,29,30)
InChIKeyUFNDAJFEOFGDSM-UHFFFAOYSA-N
MW433.47 g/mol
LogP2.33
Rot. Bonds4

About 2-[7-[4-(1H-benzimidazol-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]-1,4-dimethyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid

2-[7-[4-(1H-benzimidazol-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]-1,4-dimethyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 70158063) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-[7-[4-(1H-benzimidazol-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]-1,4-dimethyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[4-(1H-benzimidazol-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]-1,4-dimethyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID70158063
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name2-[7-[4-(1H-benzimidazol-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]-1,4-dimethyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN1Cc2cc(C3=NC(c4nc5ccccc5[nH]4)CO3)ccc2N(C)C(CC(=O)O)C1=O
InChIInChI=1S/C23H23N5O4/c1-27-11-14-9-13(7-8-18(14)28(2)19(23(27)31)10-20(29)30)22-26-17(12-32-22)21-24-15-5-3-4-6-16(15)25-21/h3-9,17,19H,10-12H2,1-2H3,(H,24,25)(H,29,30)
InChIKeyUFNDAJFEOFGDSM-UHFFFAOYSA-N
XLogP2.33
TPSA111.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[7-[4-(1H-benzimidazol-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]-1,4-dimethyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(1H-benzimidazol-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]-1,4-dimethyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[7-[4-(1H-benzimidazol-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]-1,4-dimethyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid (CID 70158063) is 2-[7-[4-(1H-benzimidazol-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]-1,4-dimethyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[4-(1H-benzimidazol-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]-1,4-dimethyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[7-[4-(1H-benzimidazol-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]-1,4-dimethyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid is CN1Cc2cc(C3=NC(c4nc5ccccc5[nH]4)CO3)ccc2N(C)C(CC(=O)O)C1=O.
What is the InChIKey of 2-[7-[4-(1H-benzimidazol-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]-1,4-dimethyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is UFNDAJFEOFGDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-27-11-14-9-13(7-8-18(14)28(2)19(23(27)31)10-20(29)30)22-26-17(12-32-22)21-24-15-5-3-4-6-16(15)25-21/h3-9,17,19H,10-12H2,1-2H3,(H,24,25)(H,29,30).
What are the key properties of 2-[7-[4-(1H-benzimidazol-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]-1,4-dimethyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
2-[7-[4-(1H-benzimidazol-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]-1,4-dimethyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 433.47 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-(1H-benzimidazol-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]-1,4-dimethyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 70158063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).