7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one

C20H19ClF2N4O2 — CID 135283723

IUPAC7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(c1F)NC(=O)CN=C2N1CCNCC1
InChIInChI=1S/C20H19ClF2N4O2/c1-29-14-4-2-3-13(22)17(14)16-12(21)9-11-19(18(16)23)26-15(28)10-25-20(11)27-7-5-24-6-8-27/h2-4,9,24H,5-8,10H2,1H3,(H,26,28)
InChIKeyBSZOXVYEDBDVJZ-UHFFFAOYSA-N
MW420.85 g/mol
LogP2.90
Rot. Bonds2

About 7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one

7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 135283723) has the molecular formula C20H19ClF2N4O2 and a molecular weight of 420.85 g/mol. Its IUPAC name is 7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID135283723
Molecular FormulaC20H19ClF2N4O2
Molecular Weight420.85 g/mol
Exact Mass420.12
IUPAC Name7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(c1F)NC(=O)CN=C2N1CCNCC1
InChIInChI=1S/C20H19ClF2N4O2/c1-29-14-4-2-3-13(22)17(14)16-12(21)9-11-19(18(16)23)26-15(28)10-25-20(11)27-7-5-24-6-8-27/h2-4,9,24H,5-8,10H2,1H3,(H,26,28)
InChIKeyBSZOXVYEDBDVJZ-UHFFFAOYSA-N
XLogP2.90
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 135283723) is 7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one is COc1cccc(F)c1-c1c(Cl)cc2c(c1F)NC(=O)CN=C2N1CCNCC1.
What is the InChIKey of 7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is BSZOXVYEDBDVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N4O2/c1-29-14-4-2-3-13(22)17(14)16-12(21)9-11-19(18(16)23)26-15(28)10-25-20(11)27-7-5-24-6-8-27/h2-4,9,24H,5-8,10H2,1H3,(H,26,28).
What are the key properties of 7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one?
7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 420.85 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 135283723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).