(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

C29H33N3O2 — CID 142566938

IUPAC(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
SMILESCNCC[C@@H](OCc1cccc(N2C[C@@H]3CCCN3c3ccccc3C2=O)c1)c1ccccc1
InChIInChI=1S/C29H33N3O2/c1-30-17-16-28(23-10-3-2-4-11-23)34-21-22-9-7-12-24(19-22)32-20-25-13-8-18-31(25)27-15-6-5-14-26(27)29(32)33/h2-7,9-12,14-15,19,25,28,30H,8,13,16-18,20-21H2,1H3/t25-,28+/m0/s1
InChIKeyBIFGHQZPHUNAKG-LBNVMWSVSA-N
MW455.60 g/mol
LogP5.18
Rot. Bonds8

About (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

(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 (PubChem CID 142566938) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142566938
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC Name(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
SMILESCNCC[C@@H](OCc1cccc(N2C[C@@H]3CCCN3c3ccccc3C2=O)c1)c1ccccc1
InChIInChI=1S/C29H33N3O2/c1-30-17-16-28(23-10-3-2-4-11-23)34-21-22-9-7-12-24(19-22)32-20-25-13-8-18-31(25)27-15-6-5-14-26(27)29(32)33/h2-7,9-12,14-15,19,25,28,30H,8,13,16-18,20-21H2,1H3/t25-,28+/m0/s1
InChIKeyBIFGHQZPHUNAKG-LBNVMWSVSA-N
XLogP5.18
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

5-[3-(hydroxymethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one
CID 166843892
1-methyl-4-[[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one
CID 142566924
2-amino-9-methyl-6-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane
CID 158812739
N-methyl-N-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]benzamide
CID 138559988
1-methyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one
CID 142566893
1-methyl-4-[3-[3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one
CID 142566868
1-methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one
CID 145396152
ethane;methane;1-methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one;N-methyl-1-pyridin-2-ylmethanamine
CID 145396151
3-[(4-butan-2-ylphenyl)methoxy]-N-methyl-3-phenylpropan-1-amine
CID 145395900
2,10-diazatetracyclo[10.4.0.02,4.06,10]hexadeca-1(16),12,14-trien-11-one
CID 123747004
tert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate
CID 138633001
N-methyl-3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)benzamide
CID 67351566

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNCC[C@@H](OCc1cccc(N2C[C@@H]3CCCN3c3ccccc3C2=O)c1)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is BIFGHQZPHUNAKG-LBNVMWSVSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-30-17-16-28(23-10-3-2-4-11-23)34-21-22-9-7-12-24(19-22)32-20-25-13-8-18-31(25)27-15-6-5-14-26(27)29(32)33/h2-7,9-12,14-15,19,25,28,30H,8,13,16-18,20-21H2,1H3/t25-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 455.60 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142566938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).