4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazine-1-carboxylic acid

C21H19ClF2N4O4 — CID 135283701

IUPAC4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazine-1-carboxylic acid
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(c1F)NC(=O)CN=C2N1CCN(C(=O)O)CC1
InChIInChI=1S/C21H19ClF2N4O4/c1-32-14-4-2-3-13(23)17(14)16-12(22)9-11-19(18(16)24)26-15(29)10-25-20(11)27-5-7-28(8-6-27)21(30)31/h2-4,9H,5-8,10H2,1H3,(H,26,29)(H,30,31)
InChIKeyZFAHUWYHDLMOTE-UHFFFAOYSA-N
MW464.86 g/mol
LogP3.29
Rot. Bonds2

About 4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazine-1-carboxylic acid

4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazine-1-carboxylic acid (PubChem CID 135283701) has the molecular formula C21H19ClF2N4O4 and a molecular weight of 464.86 g/mol. Its IUPAC name is 4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazine-1-carboxylic acid
PubChem CID135283701
Molecular FormulaC21H19ClF2N4O4
Molecular Weight464.86 g/mol
Exact Mass464.11
IUPAC Name4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazine-1-carboxylic acid
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(c1F)NC(=O)CN=C2N1CCN(C(=O)O)CC1
InChIInChI=1S/C21H19ClF2N4O4/c1-32-14-4-2-3-13(23)17(14)16-12(22)9-11-19(18(16)24)26-15(29)10-25-20(11)27-5-7-28(8-6-27)21(30)31/h2-4,9H,5-8,10H2,1H3,(H,26,29)(H,30,31)
InChIKeyZFAHUWYHDLMOTE-UHFFFAOYSA-N
XLogP3.29
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.86
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazine-1-carboxylic acid (CID 135283701) is 4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazine-1-carboxylic acid is COc1cccc(F)c1-c1c(Cl)cc2c(c1F)NC(=O)CN=C2N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazine-1-carboxylic acid?
The InChIKey is ZFAHUWYHDLMOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N4O4/c1-32-14-4-2-3-13(23)17(14)16-12(22)9-11-19(18(16)24)26-15(29)10-25-20(11)27-5-7-28(8-6-27)21(30)31/h2-4,9H,5-8,10H2,1H3,(H,26,29)(H,30,31).
What are the key properties of 4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazine-1-carboxylic acid?
4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazine-1-carboxylic acid has a molecular weight of 464.86 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 135283701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).