(4R)-4-(4-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

C17H15N3O2 — CID 741229

IUPAC(4R)-4-(4-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESO=C1NCC2=C1[C@@H](c1ccc(O)cc1)Nc1ccccc1N2
InChIInChI=1S/C17H15N3O2/c21-11-7-5-10(6-8-11)16-15-14(9-18-17(15)22)19-12-3-1-2-4-13(12)20-16/h1-8,16,19-21H,9H2,(H,18,22)/t16-/m1/s1
InChIKeyJBFLPFKPYMHUDS-MRXNPFEDSA-N
MW293.33 g/mol
LogP2.35
Rot. Bonds1

About (4R)-4-(4-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

(4R)-4-(4-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one (PubChem CID 741229) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is (4R)-4-(4-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one.

Molecular Properties

Compound Name(4R)-4-(4-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
PubChem CID741229
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name(4R)-4-(4-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESO=C1NCC2=C1[C@@H](c1ccc(O)cc1)Nc1ccccc1N2
InChIInChI=1S/C17H15N3O2/c21-11-7-5-10(6-8-11)16-15-14(9-18-17(15)22)19-12-3-1-2-4-13(12)20-16/h1-8,16,19-21H,9H2,(H,18,22)/t16-/m1/s1
InChIKeyJBFLPFKPYMHUDS-MRXNPFEDSA-N
XLogP2.35
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-bromophenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 2831718
4-pyridin-2-yl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 58765347
4-[4-[2-(1-adamantyl)ethoxy]phenyl]-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 58765356
4-(2-chloro-4-methylphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 71125858
(6R,9S)-6-(4-hydroxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1094350
6-(4-hydroxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063745
(6R,9R)-9-(3,4-dimethoxyphenyl)-6-(4-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140379
4-(2,4-dibutoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 58765378
4-(4-butoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-cycloheptyloxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-dodecoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(9H-fluoren-2-yl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 162198798
(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861
(6S,9R)-9-methyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1257195
6-(3-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2867606

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The IUPAC name of (4R)-4-(4-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one (CID 741229) is (4R)-4-(4-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one.
What is the SMILES notation for (4R)-4-(4-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The canonical SMILES for (4R)-4-(4-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one is O=C1NCC2=C1[C@@H](c1ccc(O)cc1)Nc1ccccc1N2.
What is the InChIKey of (4R)-4-(4-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The InChIKey is JBFLPFKPYMHUDS-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H15N3O2/c21-11-7-5-10(6-8-11)16-15-14(9-18-17(15)22)19-12-3-1-2-4-13(12)20-16/h1-8,16,19-21H,9H2,(H,18,22)/t16-/m1/s1.
What are the key properties of (4R)-4-(4-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
(4R)-4-(4-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one has a molecular weight of 293.33 g/mol, XLogP of 2.35, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one is sourced from PubChem (CID 741229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).