2-[2-[4-(diethylamino)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-3-hydroxyinden-1-one

C28H27N3O2 — CID 163139683

IUPAC2-[2-[4-(diethylamino)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-3-hydroxyinden-1-one
SMILESCCN(CC)c1ccc(C2CC(C3=C(O)c4ccccc4C3=O)=Nc3ccccc3N2)cc1
InChIInChI=1S/C28H27N3O2/c1-3-31(4-2)19-15-13-18(14-16-19)24-17-25(30-23-12-8-7-11-22(23)29-24)26-27(32)20-9-5-6-10-21(20)28(26)33/h5-16,24,29,32H,3-4,17H2,1-2H3
InChIKeyJIBJHGVFCDNDMQ-UHFFFAOYSA-N
MW437.54 g/mol
LogP6.33
Rot. Bonds5

About 2-[2-[4-(diethylamino)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-3-hydroxyinden-1-one

2-[2-[4-(diethylamino)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-3-hydroxyinden-1-one (PubChem CID 163139683) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[2-[4-(diethylamino)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name2-[2-[4-(diethylamino)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-3-hydroxyinden-1-one
PubChem CID163139683
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name2-[2-[4-(diethylamino)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-3-hydroxyinden-1-one
SMILESCCN(CC)c1ccc(C2CC(C3=C(O)c4ccccc4C3=O)=Nc3ccccc3N2)cc1
InChIInChI=1S/C28H27N3O2/c1-3-31(4-2)19-15-13-18(14-16-19)24-17-25(30-23-12-8-7-11-22(23)29-24)26-27(32)20-9-5-6-10-21(20)28(26)33/h5-16,24,29,32H,3-4,17H2,1-2H3
InChIKeyJIBJHGVFCDNDMQ-UHFFFAOYSA-N
XLogP6.33
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-[(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]inden-1-one
CID 163155265
N-hydroxy-3-[(2R)-4-(1-hydroxy-3-oxoinden-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-yl]benzeneamine oxide
CID 163160776
N-hydroxy-3-[(2S)-4-(1-hydroxy-3-oxoinden-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-yl]benzeneamine oxide
CID 163160778
2-(4-iodophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 71428341
5-methyl-3-[4-[2-(4-methylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenyl]-1,3,4-oxadiazol-2-one
CID 11553328
4-hydroxy-6-methyl-3-[(2S)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
CID 136688452
4-hydroxy-6-methyl-3-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
CID 136688451
2-[2-(4-bromophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]indene-1,3-dione
CID 2835695
2-(4-hydroxyphenyl)-2,3-dihydro-1H-quinolin-4-one
CID 78099399
4-hydroxy-6-methyl-3-[2-(4-piperazin-1-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
CID 136835844
5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136762105
2-phenyl-4-thiophen-2-yl-2,3-dihydro-1H-1,5-benzodiazepine
CID 13085167

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(diethylamino)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-3-hydroxyinden-1-one?
The IUPAC name of 2-[2-[4-(diethylamino)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-3-hydroxyinden-1-one (CID 163139683) is 2-[2-[4-(diethylamino)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-3-hydroxyinden-1-one.
What is the SMILES notation for 2-[2-[4-(diethylamino)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-3-hydroxyinden-1-one?
The canonical SMILES for 2-[2-[4-(diethylamino)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-3-hydroxyinden-1-one is CCN(CC)c1ccc(C2CC(C3=C(O)c4ccccc4C3=O)=Nc3ccccc3N2)cc1.
What is the InChIKey of 2-[2-[4-(diethylamino)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-3-hydroxyinden-1-one?
The InChIKey is JIBJHGVFCDNDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-3-31(4-2)19-15-13-18(14-16-19)24-17-25(30-23-12-8-7-11-22(23)29-24)26-27(32)20-9-5-6-10-21(20)28(26)33/h5-16,24,29,32H,3-4,17H2,1-2H3.
What are the key properties of 2-[2-[4-(diethylamino)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-3-hydroxyinden-1-one?
2-[2-[4-(diethylamino)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-3-hydroxyinden-1-one has a molecular weight of 437.54 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(diethylamino)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-3-hydroxyinden-1-one is sourced from PubChem (CID 163139683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).