(1S)-1-(3,4-dimethylphenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C25H30N2 — CID 93323817

IUPAC(1S)-1-(3,4-dimethylphenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCc1ccccc1CN1CCCn2cccc2[C@@H]1c1ccc(C)c(C)c1
InChIInChI=1S/C25H30N2/c1-4-21-9-5-6-10-23(21)18-27-16-8-15-26-14-7-11-24(26)25(27)22-13-12-19(2)20(3)17-22/h5-7,9-14,17,25H,4,8,15-16,18H2,1-3H3/t25-/m0/s1
InChIKeyBUBDNHDSMIXMFY-VWLOTQADSA-N
MW358.53 g/mol
LogP5.66
Rot. Bonds4

About (1S)-1-(3,4-dimethylphenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

(1S)-1-(3,4-dimethylphenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 93323817) has the molecular formula C25H30N2 and a molecular weight of 358.53 g/mol. Its IUPAC name is (1S)-1-(3,4-dimethylphenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(1S)-1-(3,4-dimethylphenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID93323817
Molecular FormulaC25H30N2
Molecular Weight358.53 g/mol
Exact Mass358.24
IUPAC Name(1S)-1-(3,4-dimethylphenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCc1ccccc1CN1CCCn2cccc2[C@@H]1c1ccc(C)c(C)c1
InChIInChI=1S/C25H30N2/c1-4-21-9-5-6-10-23(21)18-27-16-8-15-26-14-7-11-24(26)25(27)22-13-12-19(2)20(3)17-22/h5-7,9-14,17,25H,4,8,15-16,18H2,1-3H3/t25-/m0/s1
InChIKeyBUBDNHDSMIXMFY-VWLOTQADSA-N
XLogP5.66
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.53
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032387
1-(3,4-dimethylphenyl)-2-[(2-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036928
2-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol
CID 46036949
(1S)-1-(3,4-dimethylphenyl)-2-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323816
(1S)-2-[(2-ethylphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231893
(1R)-1-(2,5-difluorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232494
2-[[(1R)-1-(2-ethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol
CID 93232481
2-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032778
(1S)-1-(4-ethylphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232104
5-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxyphenol
CID 46036948
1-(3-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032712
2-[[(1R)-1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol
CID 93231733

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dimethylphenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (1S)-1-(3,4-dimethylphenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 93323817) is (1S)-1-(3,4-dimethylphenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (1S)-1-(3,4-dimethylphenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (1S)-1-(3,4-dimethylphenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is CCc1ccccc1CN1CCCn2cccc2[C@@H]1c1ccc(C)c(C)c1.
What is the InChIKey of (1S)-1-(3,4-dimethylphenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is BUBDNHDSMIXMFY-VWLOTQADSA-N. The full InChI is InChI=1S/C25H30N2/c1-4-21-9-5-6-10-23(21)18-27-16-8-15-26-14-7-11-24(26)25(27)22-13-12-19(2)20(3)17-22/h5-7,9-14,17,25H,4,8,15-16,18H2,1-3H3/t25-/m0/s1.
What are the key properties of (1S)-1-(3,4-dimethylphenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
(1S)-1-(3,4-dimethylphenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 358.53 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dimethylphenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 93323817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).