4-(5-bromothiophen-2-yl)-1-[(2-chloro-6-fluorophenyl)methyl]-3H-1,5-benzodiazepin-2-one

C20H13BrClFN2OS — CID 53060604

IUPAC4-(5-bromothiophen-2-yl)-1-[(2-chloro-6-fluorophenyl)methyl]-3H-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2ccc(Br)s2)=Nc2ccccc2N1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H13BrClFN2OS/c21-19-9-8-18(27-19)16-10-20(26)25(17-7-2-1-6-15(17)24-16)11-12-13(22)4-3-5-14(12)23/h1-9H,10-11H2
InChIKeyRJOVMJHJGKZYLD-UHFFFAOYSA-N
MW463.76 g/mol
LogP6.36
Rot. Bonds3

About 4-(5-bromothiophen-2-yl)-1-[(2-chloro-6-fluorophenyl)methyl]-3H-1,5-benzodiazepin-2-one

4-(5-bromothiophen-2-yl)-1-[(2-chloro-6-fluorophenyl)methyl]-3H-1,5-benzodiazepin-2-one (PubChem CID 53060604) has the molecular formula C20H13BrClFN2OS and a molecular weight of 463.76 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-1-[(2-chloro-6-fluorophenyl)methyl]-3H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-1-[(2-chloro-6-fluorophenyl)methyl]-3H-1,5-benzodiazepin-2-one
PubChem CID53060604
Molecular FormulaC20H13BrClFN2OS
Molecular Weight463.76 g/mol
Exact Mass461.96
IUPAC Name4-(5-bromothiophen-2-yl)-1-[(2-chloro-6-fluorophenyl)methyl]-3H-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2ccc(Br)s2)=Nc2ccccc2N1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H13BrClFN2OS/c21-19-9-8-18(27-19)16-10-20(26)25(17-7-2-1-6-15(17)24-16)11-12-13(22)4-3-5-14(12)23/h1-9H,10-11H2
InChIKeyRJOVMJHJGKZYLD-UHFFFAOYSA-N
XLogP6.36
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.76
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-1-[(2-chloro-6-fluorophenyl)methyl]-3H-1,5-benzodiazepin-2-one?
The IUPAC name of 4-(5-bromothiophen-2-yl)-1-[(2-chloro-6-fluorophenyl)methyl]-3H-1,5-benzodiazepin-2-one (CID 53060604) is 4-(5-bromothiophen-2-yl)-1-[(2-chloro-6-fluorophenyl)methyl]-3H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-1-[(2-chloro-6-fluorophenyl)methyl]-3H-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-1-[(2-chloro-6-fluorophenyl)methyl]-3H-1,5-benzodiazepin-2-one is O=C1CC(c2ccc(Br)s2)=Nc2ccccc2N1Cc1c(F)cccc1Cl.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-1-[(2-chloro-6-fluorophenyl)methyl]-3H-1,5-benzodiazepin-2-one?
The InChIKey is RJOVMJHJGKZYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrClFN2OS/c21-19-9-8-18(27-19)16-10-20(26)25(17-7-2-1-6-15(17)24-16)11-12-13(22)4-3-5-14(12)23/h1-9H,10-11H2.
What are the key properties of 4-(5-bromothiophen-2-yl)-1-[(2-chloro-6-fluorophenyl)methyl]-3H-1,5-benzodiazepin-2-one?
4-(5-bromothiophen-2-yl)-1-[(2-chloro-6-fluorophenyl)methyl]-3H-1,5-benzodiazepin-2-one has a molecular weight of 463.76 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-1-[(2-chloro-6-fluorophenyl)methyl]-3H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 53060604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).