1-[(3R)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

C28H23FN4O2S — CID 67688112

IUPAC1-[(3R)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3F)c3ccccc3N(Cc3ccsc3)C2=O)c1
InChIInChI=1S/C28H23FN4O2S/c1-18-7-6-8-20(15-18)30-28(35)32-26-27(34)33(16-19-13-14-36-17-19)24-12-5-3-10-22(24)25(31-26)21-9-2-4-11-23(21)29/h2-15,17,26H,16H2,1H3,(H2,30,32,35)/t26-/m0/s1
InChIKeyHAHGXSUZWHLIGM-SANMLTNESA-N
MW498.58 g/mol
LogP5.73
Rot. Bonds5

About 1-[(3R)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

1-[(3R)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 67688112) has the molecular formula C28H23FN4O2S and a molecular weight of 498.58 g/mol. Its IUPAC name is 1-[(3R)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[(3R)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
PubChem CID67688112
Molecular FormulaC28H23FN4O2S
Molecular Weight498.58 g/mol
Exact Mass498.15
IUPAC Name1-[(3R)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3F)c3ccccc3N(Cc3ccsc3)C2=O)c1
InChIInChI=1S/C28H23FN4O2S/c1-18-7-6-8-20(15-18)30-28(35)32-26-27(34)33(16-19-13-14-36-17-19)24-12-5-3-10-22(24)25(31-26)21-9-2-4-11-23(21)29/h2-15,17,26H,16H2,1H3,(H2,30,32,35)/t26-/m0/s1
InChIKeyHAHGXSUZWHLIGM-SANMLTNESA-N
XLogP5.73
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[(3R)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (CID 67688112) is 1-[(3R)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[(3R)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[(3R)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3F)c3ccccc3N(Cc3ccsc3)C2=O)c1.
What is the InChIKey of 1-[(3R)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is HAHGXSUZWHLIGM-SANMLTNESA-N. The full InChI is InChI=1S/C28H23FN4O2S/c1-18-7-6-8-20(15-18)30-28(35)32-26-27(34)33(16-19-13-14-36-17-19)24-12-5-3-10-22(24)25(31-26)21-9-2-4-11-23(21)29/h2-15,17,26H,16H2,1H3,(H2,30,32,35)/t26-/m0/s1.
What are the key properties of 1-[(3R)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
1-[(3R)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 498.58 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 67688112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).