7-bromo-2,3,4,5-tetrahydrochrysene;2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid

C30H29BrN2O3 — CID 174409702

IUPAC7-bromo-2,3,4,5-tetrahydrochrysene;2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
SMILESBrc1cccc2c1=CCc1c3c(ccc1=2)=CCCC3.CN1Cc2ccccc2NC(CC(=O)O)C1=O
InChIInChI=1S/C18H15Br.C12H14N2O3/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h3-4,6-9,11H,1-2,5,10H2;2-5,10,13H,6-7H2,1H3,(H,15,16)
InChIKeyPQDMDYOVEKZKJO-UHFFFAOYSA-N
MW545.48 g/mol
LogP4.10
Rot. Bonds2

About 7-bromo-2,3,4,5-tetrahydrochrysene;2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid

7-bromo-2,3,4,5-tetrahydrochrysene;2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid (PubChem CID 174409702) has the molecular formula C30H29BrN2O3 and a molecular weight of 545.48 g/mol. Its IUPAC name is 7-bromo-2,3,4,5-tetrahydrochrysene;2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid.

Molecular Properties

Compound Name7-bromo-2,3,4,5-tetrahydrochrysene;2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
PubChem CID174409702
Molecular FormulaC30H29BrN2O3
Molecular Weight545.48 g/mol
Exact Mass544.14
IUPAC Name7-bromo-2,3,4,5-tetrahydrochrysene;2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
SMILESBrc1cccc2c1=CCc1c3c(ccc1=2)=CCCC3.CN1Cc2ccccc2NC(CC(=O)O)C1=O
InChIInChI=1S/C18H15Br.C12H14N2O3/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h3-4,6-9,11H,1-2,5,10H2;2-5,10,13H,6-7H2,1H3,(H,15,16)
InChIKeyPQDMDYOVEKZKJO-UHFFFAOYSA-N
XLogP4.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.48
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-bromo-2,3,4,5-tetrahydrochrysene;2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2,3,4,5-tetrahydrochrysene;2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid?
The IUPAC name of 7-bromo-2,3,4,5-tetrahydrochrysene;2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid (CID 174409702) is 7-bromo-2,3,4,5-tetrahydrochrysene;2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid.
What is the SMILES notation for 7-bromo-2,3,4,5-tetrahydrochrysene;2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid?
The canonical SMILES for 7-bromo-2,3,4,5-tetrahydrochrysene;2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid is Brc1cccc2c1=CCc1c3c(ccc1=2)=CCCC3.CN1Cc2ccccc2NC(CC(=O)O)C1=O.
What is the InChIKey of 7-bromo-2,3,4,5-tetrahydrochrysene;2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid?
The InChIKey is PQDMDYOVEKZKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br.C12H14N2O3/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h3-4,6-9,11H,1-2,5,10H2;2-5,10,13H,6-7H2,1H3,(H,15,16).
What are the key properties of 7-bromo-2,3,4,5-tetrahydrochrysene;2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid?
7-bromo-2,3,4,5-tetrahydrochrysene;2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid has a molecular weight of 545.48 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,3,4,5-tetrahydrochrysene;2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid is sourced from PubChem (CID 174409702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).