4-(5-bromofuran-2-carbonyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C20H13BrClFN2O3 — CID 3236058

IUPAC4-(5-bromofuran-2-carbonyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2ccc(Br)o2)C(c2ccc(F)cc2)c2cc(Cl)ccc2N1
InChIInChI=1S/C20H13BrClFN2O3/c21-17-8-7-16(28-17)20(27)25-10-18(26)24-15-6-3-12(22)9-14(15)19(25)11-1-4-13(23)5-2-11/h1-9,19H,10H2,(H,24,26)
InChIKeyMEXUUSWWQSOREW-UHFFFAOYSA-N
MW463.69 g/mol
LogP5.02
Rot. Bonds2

About 4-(5-bromofuran-2-carbonyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-(5-bromofuran-2-carbonyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 3236058) has the molecular formula C20H13BrClFN2O3 and a molecular weight of 463.69 g/mol. Its IUPAC name is 4-(5-bromofuran-2-carbonyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(5-bromofuran-2-carbonyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID3236058
Molecular FormulaC20H13BrClFN2O3
Molecular Weight463.69 g/mol
Exact Mass461.98
IUPAC Name4-(5-bromofuran-2-carbonyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2ccc(Br)o2)C(c2ccc(F)cc2)c2cc(Cl)ccc2N1
InChIInChI=1S/C20H13BrClFN2O3/c21-17-8-7-16(28-17)20(27)25-10-18(26)24-15-6-3-12(22)9-14(15)19(25)11-1-4-13(23)5-2-11/h1-9,19H,10H2,(H,24,26)
InChIKeyMEXUUSWWQSOREW-UHFFFAOYSA-N
XLogP5.02
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.69
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromofuran-2-carbonyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(5-bromofuran-2-carbonyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 3236058) is 4-(5-bromofuran-2-carbonyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(5-bromofuran-2-carbonyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(5-bromofuran-2-carbonyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)c2ccc(Br)o2)C(c2ccc(F)cc2)c2cc(Cl)ccc2N1.
What is the InChIKey of 4-(5-bromofuran-2-carbonyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is MEXUUSWWQSOREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrClFN2O3/c21-17-8-7-16(28-17)20(27)25-10-18(26)24-15-6-3-12(22)9-14(15)19(25)11-1-4-13(23)5-2-11/h1-9,19H,10H2,(H,24,26).
What are the key properties of 4-(5-bromofuran-2-carbonyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(5-bromofuran-2-carbonyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 463.69 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromofuran-2-carbonyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 3236058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).