7'-bromo-2,3,9,9-tetramethyl-1'-[(3-methylphenyl)methyl]spiro[5,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-6,3'-indole]-2',7-dione

C32H32BrN3O2 — CID 132604824

IUPAC7'-bromo-2,3,9,9-tetramethyl-1'-[(3-methylphenyl)methyl]spiro[5,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-6,3'-indole]-2',7-dione
SMILESCc1cccc(CN2C(=O)C3(Nc4cc(C)c(C)cc4NC4=C3C(=O)CC(C)(C)C4)c3cccc(Br)c32)c1
InChIInChI=1S/C32H32BrN3O2/c1-18-8-6-9-21(12-18)17-36-29-22(10-7-11-23(29)33)32(30(36)38)28-26(15-31(4,5)16-27(28)37)34-24-13-19(2)20(3)14-25(24)35-32/h6-14,34-35H,15-17H2,1-5H3
InChIKeyCHOKBBOBFKZFEU-UHFFFAOYSA-N
MW570.53 g/mol
LogP7.30
Rot. Bonds2

About 7'-bromo-2,3,9,9-tetramethyl-1'-[(3-methylphenyl)methyl]spiro[5,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-6,3'-indole]-2',7-dione

7'-bromo-2,3,9,9-tetramethyl-1'-[(3-methylphenyl)methyl]spiro[5,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-6,3'-indole]-2',7-dione (PubChem CID 132604824) has the molecular formula C32H32BrN3O2 and a molecular weight of 570.53 g/mol. Its IUPAC name is 7'-bromo-2,3,9,9-tetramethyl-1'-[(3-methylphenyl)methyl]spiro[5,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-6,3'-indole]-2',7-dione.

Molecular Properties

Compound Name7'-bromo-2,3,9,9-tetramethyl-1'-[(3-methylphenyl)methyl]spiro[5,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-6,3'-indole]-2',7-dione
PubChem CID132604824
Molecular FormulaC32H32BrN3O2
Molecular Weight570.53 g/mol
Exact Mass569.17
IUPAC Name7'-bromo-2,3,9,9-tetramethyl-1'-[(3-methylphenyl)methyl]spiro[5,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-6,3'-indole]-2',7-dione
SMILESCc1cccc(CN2C(=O)C3(Nc4cc(C)c(C)cc4NC4=C3C(=O)CC(C)(C)C4)c3cccc(Br)c32)c1
InChIInChI=1S/C32H32BrN3O2/c1-18-8-6-9-21(12-18)17-36-29-22(10-7-11-23(29)33)32(30(36)38)28-26(15-31(4,5)16-27(28)37)34-24-13-19(2)20(3)14-25(24)35-32/h6-14,34-35H,15-17H2,1-5H3
InChIKeyCHOKBBOBFKZFEU-UHFFFAOYSA-N
XLogP7.30
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.53
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7'-bromo-2,3,9,9-tetramethyl-1'-[(3-methylphenyl)methyl]spiro[5,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-6,3'-indole]-2',7-dione with MolForge

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Related Compounds

1'-butyl-3,3,7-trimethylspiro[4,10-dihydro-2H-acridine-9,3'-indole]-1,2'-dione
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3,3,7-trimethyl-1'-prop-2-enylspiro[4,10-dihydro-2H-acridine-9,3'-indole]-1,2'-dione
CID 132544474
1-[(3-methylphenyl)methyl]pyrrole-2,5-dione
CID 22989002
(5S)-5-methyl-3-[(3-methylphenyl)methyl]-5-phenylimidazolidine-2,4-dione
CID 7177858
3-cyclopropyl-3,6-dimethyl-1-[(3-methylphenyl)methyl]piperazine-2,5-dione
CID 64886897
5-(4-fluorophenyl)-5-methyl-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 51259391
(5R,6R)-6-methyl-3-[(3-methylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 40898355
(5S)-5-(2-bromophenyl)-3-[(3-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 40794994
(6R)-2,3,9,9-tetramethyl-6-[(E)-2-phenylethenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1395902
(5S)-5-(2-bromophenyl)-5-methyl-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 40856927
1-[(3-amino-4-bromophenyl)methyl]-3,3-dimethylindol-2-one
CID 115557406
3,6,6-trimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one
CID 24515286

Frequently Asked Questions

What is the IUPAC name of 7'-bromo-2,3,9,9-tetramethyl-1'-[(3-methylphenyl)methyl]spiro[5,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-6,3'-indole]-2',7-dione?
The IUPAC name of 7'-bromo-2,3,9,9-tetramethyl-1'-[(3-methylphenyl)methyl]spiro[5,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-6,3'-indole]-2',7-dione (CID 132604824) is 7'-bromo-2,3,9,9-tetramethyl-1'-[(3-methylphenyl)methyl]spiro[5,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-6,3'-indole]-2',7-dione.
What is the SMILES notation for 7'-bromo-2,3,9,9-tetramethyl-1'-[(3-methylphenyl)methyl]spiro[5,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-6,3'-indole]-2',7-dione?
The canonical SMILES for 7'-bromo-2,3,9,9-tetramethyl-1'-[(3-methylphenyl)methyl]spiro[5,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-6,3'-indole]-2',7-dione is Cc1cccc(CN2C(=O)C3(Nc4cc(C)c(C)cc4NC4=C3C(=O)CC(C)(C)C4)c3cccc(Br)c32)c1.
What is the InChIKey of 7'-bromo-2,3,9,9-tetramethyl-1'-[(3-methylphenyl)methyl]spiro[5,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-6,3'-indole]-2',7-dione?
The InChIKey is CHOKBBOBFKZFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrN3O2/c1-18-8-6-9-21(12-18)17-36-29-22(10-7-11-23(29)33)32(30(36)38)28-26(15-31(4,5)16-27(28)37)34-24-13-19(2)20(3)14-25(24)35-32/h6-14,34-35H,15-17H2,1-5H3.
What are the key properties of 7'-bromo-2,3,9,9-tetramethyl-1'-[(3-methylphenyl)methyl]spiro[5,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-6,3'-indole]-2',7-dione?
7'-bromo-2,3,9,9-tetramethyl-1'-[(3-methylphenyl)methyl]spiro[5,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-6,3'-indole]-2',7-dione has a molecular weight of 570.53 g/mol, XLogP of 7.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-bromo-2,3,9,9-tetramethyl-1'-[(3-methylphenyl)methyl]spiro[5,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-6,3'-indole]-2',7-dione is sourced from PubChem (CID 132604824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).