4-(4-iodophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol

C17H14IN3O — CID 91578124

IUPAC4-(4-iodophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol
SMILESOc1[nH]cc2c1C(c1ccc(I)cc1)Nc1ccccc1N2
InChIInChI=1S/C17H14IN3O/c18-11-7-5-10(6-8-11)16-15-14(9-19-17(15)22)20-12-3-1-2-4-13(12)21-16/h1-9,16,19-22H
InChIKeyGHGCUPIDUMGNPM-UHFFFAOYSA-N
MW403.22 g/mol
LogP4.58
Rot. Bonds1

About 4-(4-iodophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol

4-(4-iodophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol (PubChem CID 91578124) has the molecular formula C17H14IN3O and a molecular weight of 403.22 g/mol. Its IUPAC name is 4-(4-iodophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol.

Molecular Properties

Compound Name4-(4-iodophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol
PubChem CID91578124
Molecular FormulaC17H14IN3O
Molecular Weight403.22 g/mol
Exact Mass403.02
IUPAC Name4-(4-iodophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol
SMILESOc1[nH]cc2c1C(c1ccc(I)cc1)Nc1ccccc1N2
InChIInChI=1S/C17H14IN3O/c18-11-7-5-10(6-8-11)16-15-14(9-19-17(15)22)20-12-3-1-2-4-13(12)21-16/h1-9,16,19-22H
InChIKeyGHGCUPIDUMGNPM-UHFFFAOYSA-N
XLogP4.58
TPSA60.08 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.22
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(4-tert-butylphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol
CID 91587828
4-[4-(2-adamantyloxy)phenyl]-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol
CID 91193990
4-(4-tert-butyl-2-chlorophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol
CID 91445126
4-(2,4-diethoxyphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol
CID 91453367
(4R)-4-(4-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 741229
1-cyclobutyl-4-iodobenzene
CID 155973384
(4R)-4-(4-fluorophenyl)-1,3-diphenyl-5,10-dihydro-4H-pyrazolo[4,5-c][1,5]benzodiazepine
CID 135887506
5-(4-hydroxyphenyl)-1,3-dimethyl-5,6-dihydropyrimido[4,5-b][1,5]benzoxazepine-2,4-dione
CID 659634
(2S)-2-(4-fluorophenyl)-1,2,3,4-tetrahydroquinoxaline
CID 171063111
(2S,4S)-2,4-bis(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 102430675
disodium;5,10-dihydrophenazine;hydride
CID 173242868
(2S,5S)-2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one
CID 849751

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol?
The IUPAC name of 4-(4-iodophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol (CID 91578124) is 4-(4-iodophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol.
What is the SMILES notation for 4-(4-iodophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol?
The canonical SMILES for 4-(4-iodophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol is Oc1[nH]cc2c1C(c1ccc(I)cc1)Nc1ccccc1N2.
What is the InChIKey of 4-(4-iodophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol?
The InChIKey is GHGCUPIDUMGNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14IN3O/c18-11-7-5-10(6-8-11)16-15-14(9-19-17(15)22)20-12-3-1-2-4-13(12)21-16/h1-9,16,19-22H.
What are the key properties of 4-(4-iodophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol?
4-(4-iodophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol has a molecular weight of 403.22 g/mol, XLogP of 4.58, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol is sourced from PubChem (CID 91578124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).