(1S)-2-(3-methylbutyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C25H30N2O — CID 93323175

IUPAC(1S)-2-(3-methylbutyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(C)CCN1CCCn2cccc2[C@@H]1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H30N2O/c1-20(2)14-18-27-17-8-16-26-15-7-13-24(26)25(27)21-9-6-12-23(19-21)28-22-10-4-3-5-11-22/h3-7,9-13,15,19-20,25H,8,14,16-18H2,1-2H3/t25-/m0/s1
InChIKeyPVYLJFWHOJXIIU-VWLOTQADSA-N
MW374.53 g/mol
LogP6.12
Rot. Bonds6

About (1S)-2-(3-methylbutyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

(1S)-2-(3-methylbutyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 93323175) has the molecular formula C25H30N2O and a molecular weight of 374.53 g/mol. Its IUPAC name is (1S)-2-(3-methylbutyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(1S)-2-(3-methylbutyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID93323175
Molecular FormulaC25H30N2O
Molecular Weight374.53 g/mol
Exact Mass374.24
IUPAC Name(1S)-2-(3-methylbutyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(C)CCN1CCCn2cccc2[C@@H]1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H30N2O/c1-20(2)14-18-27-17-8-16-26-15-7-13-24(26)25(27)21-9-6-12-23(19-21)28-22-10-4-3-5-11-22/h3-7,9-13,15,19-20,25H,8,14,16-18H2,1-2H3/t25-/m0/s1
InChIKeyPVYLJFWHOJXIIU-VWLOTQADSA-N
XLogP6.12
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylpropyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036794
1-(3,5-dimethoxyphenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036734
(1R)-1-(3-chlorophenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323018
(1S)-2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231919
(1S)-2-[(2-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231928
(1S)-1-(3,4-dichlorophenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323505
(1R)-1-(3-methylphenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232343
2-benzyl-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845602
2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032578
(1S)-2-[(3-nitrophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231914
2-[(2,6-difluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036855
(1R)-1-(3-methoxyphenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232286

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(3-methylbutyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (1S)-2-(3-methylbutyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 93323175) is (1S)-2-(3-methylbutyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (1S)-2-(3-methylbutyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (1S)-2-(3-methylbutyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is CC(C)CCN1CCCn2cccc2[C@@H]1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (1S)-2-(3-methylbutyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is PVYLJFWHOJXIIU-VWLOTQADSA-N. The full InChI is InChI=1S/C25H30N2O/c1-20(2)14-18-27-17-8-16-26-15-7-13-24(26)25(27)21-9-6-12-23(19-21)28-22-10-4-3-5-11-22/h3-7,9-13,15,19-20,25H,8,14,16-18H2,1-2H3/t25-/m0/s1.
What are the key properties of (1S)-2-(3-methylbutyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
(1S)-2-(3-methylbutyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 374.53 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(3-methylbutyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 93323175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).