(4R)-5-(2-hydroxyacetyl)-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one

C19H23N3O3 — CID 25126102

IUPAC(4R)-5-(2-hydroxyacetyl)-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESO=C1NCC2=C1[C@@H](c1ccccc1)N(C(=O)CO)C1CCCCC1N2
InChIInChI=1S/C19H23N3O3/c23-11-16(24)22-15-9-5-4-8-13(15)21-14-10-20-19(25)17(14)18(22)12-6-2-1-3-7-12/h1-3,6-7,13,15,18,21,23H,4-5,8-11H2,(H,20,25)/t13?,15?,18-/m1/s1
InChIKeyXCDQXJURYFNUHJ-LEHRNKBSSA-N
MW341.41 g/mol
LogP0.85
Rot. Bonds2

About (4R)-5-(2-hydroxyacetyl)-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one

(4R)-5-(2-hydroxyacetyl)-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one (PubChem CID 25126102) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (4R)-5-(2-hydroxyacetyl)-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one.

Molecular Properties

Compound Name(4R)-5-(2-hydroxyacetyl)-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one
PubChem CID25126102
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(4R)-5-(2-hydroxyacetyl)-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESO=C1NCC2=C1[C@@H](c1ccccc1)N(C(=O)CO)C1CCCCC1N2
InChIInChI=1S/C19H23N3O3/c23-11-16(24)22-15-9-5-4-8-13(15)21-14-10-20-19(25)17(14)18(22)12-6-2-1-3-7-12/h1-3,6-7,13,15,18,21,23H,4-5,8-11H2,(H,20,25)/t13?,15?,18-/m1/s1
InChIKeyXCDQXJURYFNUHJ-LEHRNKBSSA-N
XLogP0.85
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4R)-5-(2-hydroxyacetyl)-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-(2-hydroxyacetyl)-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The IUPAC name of (4R)-5-(2-hydroxyacetyl)-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one (CID 25126102) is (4R)-5-(2-hydroxyacetyl)-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one.
What is the SMILES notation for (4R)-5-(2-hydroxyacetyl)-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The canonical SMILES for (4R)-5-(2-hydroxyacetyl)-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one is O=C1NCC2=C1[C@@H](c1ccccc1)N(C(=O)CO)C1CCCCC1N2.
What is the InChIKey of (4R)-5-(2-hydroxyacetyl)-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The InChIKey is XCDQXJURYFNUHJ-LEHRNKBSSA-N. The full InChI is InChI=1S/C19H23N3O3/c23-11-16(24)22-15-9-5-4-8-13(15)21-14-10-20-19(25)17(14)18(22)12-6-2-1-3-7-12/h1-3,6-7,13,15,18,21,23H,4-5,8-11H2,(H,20,25)/t13?,15?,18-/m1/s1.
What are the key properties of (4R)-5-(2-hydroxyacetyl)-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one?
(4R)-5-(2-hydroxyacetyl)-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one has a molecular weight of 341.41 g/mol, XLogP of 0.85, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-(2-hydroxyacetyl)-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one is sourced from PubChem (CID 25126102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).