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

C24H27FN2 — CID 93231700

IUPAC(1S)-1-(4-fluorophenyl)-2-[(4-propan-2-ylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(C)c1ccc(CN2CCCn3cccc3[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H27FN2/c1-18(2)20-8-6-19(7-9-20)17-27-16-4-15-26-14-3-5-23(26)24(27)21-10-12-22(25)13-11-21/h3,5-14,18,24H,4,15-17H2,1-2H3/t24-/m0/s1
InChIKeyKXYIDNOBQFBZQO-DEOSSOPVSA-N
MW362.49 g/mol
LogP5.75
Rot. Bonds4

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

(1S)-1-(4-fluorophenyl)-2-[(4-propan-2-ylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 93231700) has the molecular formula C24H27FN2 and a molecular weight of 362.49 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-2-[(4-propan-2-ylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-2-[(4-propan-2-ylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID93231700
Molecular FormulaC24H27FN2
Molecular Weight362.49 g/mol
Exact Mass362.22
IUPAC Name(1S)-1-(4-fluorophenyl)-2-[(4-propan-2-ylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(C)c1ccc(CN2CCCn3cccc3[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H27FN2/c1-18(2)20-8-6-19(7-9-20)17-27-16-4-15-26-14-3-5-23(26)24(27)21-10-12-22(25)13-11-21/h3,5-14,18,24H,4,15-17H2,1-2H3/t24-/m0/s1
InChIKeyKXYIDNOBQFBZQO-DEOSSOPVSA-N
XLogP5.75
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.49
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-2-[(4-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232039
2-benzyl-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032623
(1S)-1-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93322994
1-(4-fluorophenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032461
2-[(3-nitrophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032612
5-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol
CID 46032863
1-(2,3-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036960
(1R)-1-(2,4-difluorophenyl)-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232189
2-[(2-chloro-5-nitrophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032626
2-[[(1R)-1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol
CID 93231733
1-(2,4-difluorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032677
1-(3-chlorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032408

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-2-[(4-propan-2-ylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (1S)-1-(4-fluorophenyl)-2-[(4-propan-2-ylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 93231700) is (1S)-1-(4-fluorophenyl)-2-[(4-propan-2-ylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-2-[(4-propan-2-ylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-2-[(4-propan-2-ylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is CC(C)c1ccc(CN2CCCn3cccc3[C@@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-2-[(4-propan-2-ylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is KXYIDNOBQFBZQO-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H27FN2/c1-18(2)20-8-6-19(7-9-20)17-27-16-4-15-26-14-3-5-23(26)24(27)21-10-12-22(25)13-11-21/h3,5-14,18,24H,4,15-17H2,1-2H3/t24-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-2-[(4-propan-2-ylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
(1S)-1-(4-fluorophenyl)-2-[(4-propan-2-ylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 362.49 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-2-[(4-propan-2-ylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 93231700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).