(4R)-4-[(2S)-2-phenylpropyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine

C21H22N2 — CID 1263780

IUPAC(4R)-4-[(2S)-2-phenylpropyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
SMILESC[C@@H](C[C@H]1NCc2ccccc2-n2cccc21)c1ccccc1
InChIInChI=1S/C21H22N2/c1-16(17-8-3-2-4-9-17)14-19-21-12-7-13-23(21)20-11-6-5-10-18(20)15-22-19/h2-13,16,19,22H,14-15H2,1H3/t16-,19+/m0/s1
InChIKeyVKQLZBAUQXLBJJ-QFBILLFUSA-N
MW302.42 g/mol
LogP4.82
Rot. Bonds3

About (4R)-4-[(2S)-2-phenylpropyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine

(4R)-4-[(2S)-2-phenylpropyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine (PubChem CID 1263780) has the molecular formula C21H22N2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (4R)-4-[(2S)-2-phenylpropyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4R)-4-[(2S)-2-phenylpropyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
PubChem CID1263780
Molecular FormulaC21H22N2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC Name(4R)-4-[(2S)-2-phenylpropyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
SMILESC[C@@H](C[C@H]1NCc2ccccc2-n2cccc21)c1ccccc1
InChIInChI=1S/C21H22N2/c1-16(17-8-3-2-4-9-17)14-19-21-12-7-13-23(21)20-11-6-5-10-18(20)15-22-19/h2-13,16,19,22H,14-15H2,1H3/t16-,19+/m0/s1
InChIKeyVKQLZBAUQXLBJJ-QFBILLFUSA-N
XLogP4.82
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 4646399
(4S)-4-(4-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 92716447
4-[(4S)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]benzoic acid
CID 687920
(4R)-4-(3,5-difluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 92735120
4-(4-fluoro-3-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 4084710
4-methyl-4,6-dihydropyrrolo[1,2-a][1]benzazepin-5-one
CID 59032754
[(2S)-1-cyclopropylpropan-2-yl]benzene
CID 169109278
(2R)-2-[(2R)-2-phenylpropyl]imidazolidin-4-one
CID 129386210
1-[(4S)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]propan-1-one
CID 92880279
(4R)-8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 1263709
3-ethyl-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79908305
7-(3-phenylbutyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde
CID 174694435

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2S)-2-phenylpropyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The IUPAC name of (4R)-4-[(2S)-2-phenylpropyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine (CID 1263780) is (4R)-4-[(2S)-2-phenylpropyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for (4R)-4-[(2S)-2-phenylpropyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The canonical SMILES for (4R)-4-[(2S)-2-phenylpropyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine is C[C@@H](C[C@H]1NCc2ccccc2-n2cccc21)c1ccccc1.
What is the InChIKey of (4R)-4-[(2S)-2-phenylpropyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The InChIKey is VKQLZBAUQXLBJJ-QFBILLFUSA-N. The full InChI is InChI=1S/C21H22N2/c1-16(17-8-3-2-4-9-17)14-19-21-12-7-13-23(21)20-11-6-5-10-18(20)15-22-19/h2-13,16,19,22H,14-15H2,1H3/t16-,19+/m0/s1.
What are the key properties of (4R)-4-[(2S)-2-phenylpropyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
(4R)-4-[(2S)-2-phenylpropyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine has a molecular weight of 302.42 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2S)-2-phenylpropyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 1263780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).