(1S)-1-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C23H27N3 — CID 93322994

IUPAC(1S)-1-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(C)c1ccc([C@H]2c3cccn3CCCN2Cc2ccncc2)cc1
InChIInChI=1S/C23H27N3/c1-18(2)20-6-8-21(9-7-20)23-22-5-3-14-25(22)15-4-16-26(23)17-19-10-12-24-13-11-19/h3,5-14,18,23H,4,15-17H2,1-2H3/t23-/m0/s1
InChIKeyBPIMDFAOIVOOGG-QHCPKHFHSA-N
MW345.49 g/mol
LogP5.00
Rot. Bonds4

About (1S)-1-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

(1S)-1-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 93322994) has the molecular formula C23H27N3 and a molecular weight of 345.49 g/mol. Its IUPAC name is (1S)-1-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(1S)-1-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID93322994
Molecular FormulaC23H27N3
Molecular Weight345.49 g/mol
Exact Mass345.22
IUPAC Name(1S)-1-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(C)c1ccc([C@H]2c3cccn3CCCN2Cc2ccncc2)cc1
InChIInChI=1S/C23H27N3/c1-18(2)20-6-8-21(9-7-20)23-22-5-3-14-25(22)15-4-16-26(23)17-19-10-12-24-13-11-19/h3,5-14,18,23H,4,15-17H2,1-2H3/t23-/m0/s1
InChIKeyBPIMDFAOIVOOGG-QHCPKHFHSA-N
XLogP5.00
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.49
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032623
(1R)-2-[(4-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232039
(1S)-1-(4-fluorophenyl)-2-[(4-propan-2-ylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231700
1-(4-methoxyphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036755
2-[(3-nitrophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032612
(1R)-1-(4-ethylphenyl)-2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323403
2-[(2-chloro-5-nitrophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032626
(1S)-2-[(3,5-dimethylphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93322989
(1R)-2-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231445
(1R)-1-(2-chloro-5-nitrophenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323097
1-(4-chlorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032387
(1S)-1-(3,4-dichlorophenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323505

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (1S)-1-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 93322994) is (1S)-1-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (1S)-1-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (1S)-1-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is CC(C)c1ccc([C@H]2c3cccn3CCCN2Cc2ccncc2)cc1.
What is the InChIKey of (1S)-1-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is BPIMDFAOIVOOGG-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27N3/c1-18(2)20-6-8-21(9-7-20)23-22-5-3-14-25(22)15-4-16-26(23)17-19-10-12-24-13-11-19/h3,5-14,18,23H,4,15-17H2,1-2H3/t23-/m0/s1.
What are the key properties of (1S)-1-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
(1S)-1-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 345.49 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 93322994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).