5-[3-(hydroxymethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one

C19H20N2O2 — CID 166843892

IUPAC5-[3-(hydroxymethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one
SMILESO=C1c2ccccc2N2CCCC2CN1c1cccc(CO)c1
InChIInChI=1S/C19H20N2O2/c22-13-14-5-3-6-15(11-14)21-12-16-7-4-10-20(16)18-9-2-1-8-17(18)19(21)23/h1-3,5-6,8-9,11,16,22H,4,7,10,12-13H2
InChIKeyJXTFYNDTOSDBSD-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.81
Rot. Bonds2

About 5-[3-(hydroxymethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one

5-[3-(hydroxymethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one (PubChem CID 166843892) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 5-[3-(hydroxymethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-[3-(hydroxymethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one
PubChem CID166843892
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name5-[3-(hydroxymethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one
SMILESO=C1c2ccccc2N2CCCC2CN1c1cccc(CO)c1
InChIInChI=1S/C19H20N2O2/c22-13-14-5-3-6-15(11-14)21-12-16-7-4-10-20(16)18-9-2-1-8-17(18)19(21)23/h1-3,5-6,8-9,11,16,22H,4,7,10,12-13H2
InChIKeyJXTFYNDTOSDBSD-UHFFFAOYSA-N
XLogP2.81
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[3-(hydroxymethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one with MolForge

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Related Compounds

(3aS)-5-[3-[[(1R)-3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one
CID 142566938
2-[3-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 104549148
[3-(2-methylpyrrolidin-1-yl)phenyl]methanol
CID 104549151
2,10-diazatetracyclo[10.4.0.02,4.06,10]hexadeca-1(16),12,14-trien-11-one
CID 123747004
4-deuterio-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one
CID 135044505
4-(hydroxymethyl)-1-[3-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168664094
(3-pyrrolidin-1-ylphenyl)methanol
CID 7162062
13-(ethylamino)-8-[3-(4-propanoylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 77271503
1-[(3aR)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepin-5-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone
CID 154867335
2-[3-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3-oxazole-4-carboxamide
CID 67352787
2-[3-(hydroxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 102469897
3-[3-(hydroxymethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552285

Frequently Asked Questions

What is the IUPAC name of 5-[3-(hydroxymethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one?
The IUPAC name of 5-[3-(hydroxymethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one (CID 166843892) is 5-[3-(hydroxymethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-[3-(hydroxymethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-[3-(hydroxymethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one is O=C1c2ccccc2N2CCCC2CN1c1cccc(CO)c1.
What is the InChIKey of 5-[3-(hydroxymethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one?
The InChIKey is JXTFYNDTOSDBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c22-13-14-5-3-6-15(11-14)21-12-16-7-4-10-20(16)18-9-2-1-8-17(18)19(21)23/h1-3,5-6,8-9,11,16,22H,4,7,10,12-13H2.
What are the key properties of 5-[3-(hydroxymethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one?
5-[3-(hydroxymethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one has a molecular weight of 308.38 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(hydroxymethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one is sourced from PubChem (CID 166843892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).