(4R,5aR,9aR)-4-(2-methoxyphenyl)-5-methyl-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-3-ol

C19H25N3O2 — CID 91184592

IUPAC(4R,5aR,9aR)-4-(2-methoxyphenyl)-5-methyl-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-3-ol
SMILESCOc1ccccc1[C@@H]1c2c(c[nH]c2O)N[C@@H]2CCCC[C@H]2N1C
InChIInChI=1S/C19H25N3O2/c1-22-15-9-5-4-8-13(15)21-14-11-20-19(23)17(14)18(22)12-7-3-6-10-16(12)24-2/h3,6-7,10-11,13,15,18,20-21,23H,4-5,8-9H2,1-2H3/t13-,15-,18-/m1/s1
InChIKeyWPTKFDDUWGGKOP-DDUZABMNSA-N
MW327.43 g/mol
LogP3.49
Rot. Bonds2

About (4R,5aR,9aR)-4-(2-methoxyphenyl)-5-methyl-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-3-ol

(4R,5aR,9aR)-4-(2-methoxyphenyl)-5-methyl-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-3-ol (PubChem CID 91184592) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (4R,5aR,9aR)-4-(2-methoxyphenyl)-5-methyl-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-3-ol.

Molecular Properties

Compound Name(4R,5aR,9aR)-4-(2-methoxyphenyl)-5-methyl-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-3-ol
PubChem CID91184592
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(4R,5aR,9aR)-4-(2-methoxyphenyl)-5-methyl-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-3-ol
SMILESCOc1ccccc1[C@@H]1c2c(c[nH]c2O)N[C@@H]2CCCC[C@H]2N1C
InChIInChI=1S/C19H25N3O2/c1-22-15-9-5-4-8-13(15)21-14-11-20-19(23)17(14)18(22)12-7-3-6-10-16(12)24-2/h3,6-7,10-11,13,15,18,20-21,23H,4-5,8-9H2,1-2H3/t13-,15-,18-/m1/s1
InChIKeyWPTKFDDUWGGKOP-DDUZABMNSA-N
XLogP3.49
TPSA60.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4R,5aR,9aR)-4-(2-methoxyphenyl)-5-methyl-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5aR,9aR)-4-(2-methoxyphenyl)-5-methyl-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-3-ol?
The IUPAC name of (4R,5aR,9aR)-4-(2-methoxyphenyl)-5-methyl-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-3-ol (CID 91184592) is (4R,5aR,9aR)-4-(2-methoxyphenyl)-5-methyl-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-3-ol.
What is the SMILES notation for (4R,5aR,9aR)-4-(2-methoxyphenyl)-5-methyl-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-3-ol?
The canonical SMILES for (4R,5aR,9aR)-4-(2-methoxyphenyl)-5-methyl-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-3-ol is COc1ccccc1[C@@H]1c2c(c[nH]c2O)N[C@@H]2CCCC[C@H]2N1C.
What is the InChIKey of (4R,5aR,9aR)-4-(2-methoxyphenyl)-5-methyl-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-3-ol?
The InChIKey is WPTKFDDUWGGKOP-DDUZABMNSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-22-15-9-5-4-8-13(15)21-14-11-20-19(23)17(14)18(22)12-7-3-6-10-16(12)24-2/h3,6-7,10-11,13,15,18,20-21,23H,4-5,8-9H2,1-2H3/t13-,15-,18-/m1/s1.
What are the key properties of (4R,5aR,9aR)-4-(2-methoxyphenyl)-5-methyl-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-3-ol?
(4R,5aR,9aR)-4-(2-methoxyphenyl)-5-methyl-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-3-ol has a molecular weight of 327.43 g/mol, XLogP of 3.49, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5aR,9aR)-4-(2-methoxyphenyl)-5-methyl-4,5a,6,7,8,9,9a,10-octahydro-2H-pyrrolo[3,4-c][1,5]benzodiazepin-3-ol is sourced from PubChem (CID 91184592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).