2-[2-(4-bromophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]indene-1,3-dione

C24H17BrN2O2 — CID 2835695

IUPAC2-[2-(4-bromophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]indene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1C1=Nc2ccccc2NC(c2ccc(Br)cc2)C1
InChIInChI=1S/C24H17BrN2O2/c25-15-11-9-14(10-12-15)20-13-21(27-19-8-4-3-7-18(19)26-20)22-23(28)16-5-1-2-6-17(16)24(22)29/h1-12,20,22,26H,13H2
InChIKeyXVVVVXCLMFYDBY-UHFFFAOYSA-N
MW445.32 g/mol
LogP5.77
Rot. Bonds2

About 2-[2-(4-bromophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]indene-1,3-dione

2-[2-(4-bromophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]indene-1,3-dione (PubChem CID 2835695) has the molecular formula C24H17BrN2O2 and a molecular weight of 445.32 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]indene-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]indene-1,3-dione
PubChem CID2835695
Molecular FormulaC24H17BrN2O2
Molecular Weight445.32 g/mol
Exact Mass444.05
IUPAC Name2-[2-(4-bromophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]indene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1C1=Nc2ccccc2NC(c2ccc(Br)cc2)C1
InChIInChI=1S/C24H17BrN2O2/c25-15-11-9-14(10-12-15)20-13-21(27-19-8-4-3-7-18(19)26-20)22-23(28)16-5-1-2-6-17(16)24(22)29/h1-12,20,22,26H,13H2
InChIKeyXVVVVXCLMFYDBY-UHFFFAOYSA-N
XLogP5.77
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.32
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-bromophenyl)-2,3-dihydro-1H-indole
CID 7144522
3-hydroxy-2-[(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]inden-1-one
CID 163155265
2-[2-oxo-6-[(E)-2-phenylethenyl]-5,6-dihydro-1H-pyrimidin-4-yl]indene-1,3-dione
CID 71454760
(2S)-2-(4-fluorophenyl)-2,3-dihydro-1H-quinolin-4-one
CID 86326370
2-(4-hydroxyphenyl)-2,3-dihydro-1H-quinolin-4-one
CID 78099399
(2R)-2-(4-chlorophenyl)-2,3-dihydro-1H-quinolin-4-one
CID 86312786
2-[2-[4-(diethylamino)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-3-hydroxyinden-1-one
CID 163139683
2-(4-iodophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 71428341
2-(4-bromophenyl)-5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepine
CID 132500991
2-phenyl-4-[(Z)-2-phenylethenyl]-2,3-dihydro-1H-1,5-benzodiazepine
CID 21231586
(2S)-2-phenyl-4-(2-phenylethenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 1207309
2-phenyl-4-[(E)-2-phenylethenyl]-2,3-dihydro-1H-1,5-benzodiazepine
CID 5340070

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]indene-1,3-dione?
The IUPAC name of 2-[2-(4-bromophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]indene-1,3-dione (CID 2835695) is 2-[2-(4-bromophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]indene-1,3-dione.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]indene-1,3-dione?
The canonical SMILES for 2-[2-(4-bromophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]indene-1,3-dione is O=C1c2ccccc2C(=O)C1C1=Nc2ccccc2NC(c2ccc(Br)cc2)C1.
What is the InChIKey of 2-[2-(4-bromophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]indene-1,3-dione?
The InChIKey is XVVVVXCLMFYDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN2O2/c25-15-11-9-14(10-12-15)20-13-21(27-19-8-4-3-7-18(19)26-20)22-23(28)16-5-1-2-6-17(16)24(22)29/h1-12,20,22,26H,13H2.
What are the key properties of 2-[2-(4-bromophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]indene-1,3-dione?
2-[2-(4-bromophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]indene-1,3-dione has a molecular weight of 445.32 g/mol, XLogP of 5.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]indene-1,3-dione is sourced from PubChem (CID 2835695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).