4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)-2-tert-butylpiperazine-1-carboxylic acid

C18H21BrClFN4O3 — CID 135283696

IUPAC4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)-2-tert-butylpiperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(C2=Nc3c(cc(Cl)c(Br)c3F)C(=O)NC2)CCN1C(=O)O
InChIInChI=1S/C18H21BrClFN4O3/c1-18(2,3)11-8-24(4-5-25(11)17(27)28)12-7-22-16(26)9-6-10(20)13(19)14(21)15(9)23-12/h6,11H,4-5,7-8H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyBDBYHGNAZKDTLV-UHFFFAOYSA-N
MW475.75 g/mol
LogP3.73
Rot. Bonds

About 4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)-2-tert-butylpiperazine-1-carboxylic acid

4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)-2-tert-butylpiperazine-1-carboxylic acid (PubChem CID 135283696) has the molecular formula C18H21BrClFN4O3 and a molecular weight of 475.75 g/mol. Its IUPAC name is 4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)-2-tert-butylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)-2-tert-butylpiperazine-1-carboxylic acid
PubChem CID135283696
Molecular FormulaC18H21BrClFN4O3
Molecular Weight475.75 g/mol
Exact Mass474.05
IUPAC Name4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)-2-tert-butylpiperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(C2=Nc3c(cc(Cl)c(Br)c3F)C(=O)NC2)CCN1C(=O)O
InChIInChI=1S/C18H21BrClFN4O3/c1-18(2,3)11-8-24(4-5-25(11)17(27)28)12-7-22-16(26)9-6-10(20)13(19)14(21)15(9)23-12/h6,11H,4-5,7-8H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyBDBYHGNAZKDTLV-UHFFFAOYSA-N
XLogP3.73
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.75
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)-2-tert-butylpiperazine-1-carboxylic acid?
The IUPAC name of 4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)-2-tert-butylpiperazine-1-carboxylic acid (CID 135283696) is 4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)-2-tert-butylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)-2-tert-butylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)-2-tert-butylpiperazine-1-carboxylic acid is CC(C)(C)C1CN(C2=Nc3c(cc(Cl)c(Br)c3F)C(=O)NC2)CCN1C(=O)O.
What is the InChIKey of 4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)-2-tert-butylpiperazine-1-carboxylic acid?
The InChIKey is BDBYHGNAZKDTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClFN4O3/c1-18(2,3)11-8-24(4-5-25(11)17(27)28)12-7-22-16(26)9-6-10(20)13(19)14(21)15(9)23-12/h6,11H,4-5,7-8H2,1-3H3,(H,22,26)(H,27,28).
What are the key properties of 4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)-2-tert-butylpiperazine-1-carboxylic acid?
4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)-2-tert-butylpiperazine-1-carboxylic acid has a molecular weight of 475.75 g/mol, XLogP of 3.73, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-bromo-7-chloro-9-fluoro-5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl)-2-tert-butylpiperazine-1-carboxylic acid is sourced from PubChem (CID 135283696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).