3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoic acid

C25H25BrF3N3O4 — CID 90080089

IUPAC3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoic acid
SMILESCCCC(C(=O)O)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2cccc(Br)c2NC1=O
InChIInChI=1S/C25H25BrF3N3O4/c1-2-7-16(24(35)36)15(12-13-25(27,28)29)22(33)32-21-23(34)31-20-17(10-6-11-18(20)26)19(30-21)14-8-4-3-5-9-14/h3-6,8-11,15-16,21H,2,7,12-13H2,1H3,(H,31,34)(H,32,33)(H,35,36)
InChIKeyPGRAPQQQTHLYNS-UHFFFAOYSA-N
MW568.39 g/mol
LogP5.14
Rot. Bonds9

About 3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoic acid

3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoic acid (PubChem CID 90080089) has the molecular formula C25H25BrF3N3O4 and a molecular weight of 568.39 g/mol. Its IUPAC name is 3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoic acid.

Molecular Properties

Compound Name3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoic acid
PubChem CID90080089
Molecular FormulaC25H25BrF3N3O4
Molecular Weight568.39 g/mol
Exact Mass567.10
IUPAC Name3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoic acid
SMILESCCCC(C(=O)O)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2cccc(Br)c2NC1=O
InChIInChI=1S/C25H25BrF3N3O4/c1-2-7-16(24(35)36)15(12-13-25(27,28)29)22(33)32-21-23(34)31-20-17(10-6-11-18(20)26)19(30-21)14-8-4-3-5-9-14/h3-6,8-11,15-16,21H,2,7,12-13H2,1H3,(H,31,34)(H,32,33)(H,35,36)
InChIKeyPGRAPQQQTHLYNS-UHFFFAOYSA-N
XLogP5.14
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.39
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoic acid?
The IUPAC name of 3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoic acid (CID 90080089) is 3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoic acid.
What is the SMILES notation for 3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoic acid?
The canonical SMILES for 3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoic acid is CCCC(C(=O)O)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2cccc(Br)c2NC1=O.
What is the InChIKey of 3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoic acid?
The InChIKey is PGRAPQQQTHLYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrF3N3O4/c1-2-7-16(24(35)36)15(12-13-25(27,28)29)22(33)32-21-23(34)31-20-17(10-6-11-18(20)26)19(30-21)14-8-4-3-5-9-14/h3-6,8-11,15-16,21H,2,7,12-13H2,1H3,(H,31,34)(H,32,33)(H,35,36).
What are the key properties of 3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoic acid?
3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoic acid has a molecular weight of 568.39 g/mol, XLogP of 5.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoic acid is sourced from PubChem (CID 90080089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).