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

C24H27FN2 — CID 93232039

IUPAC(1R)-2-[(4-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(C)c1ccc([C@@H]2c3cccn3CCCN2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C24H27FN2/c1-18(2)20-8-10-21(11-9-20)24-23-5-3-14-26(23)15-4-16-27(24)17-19-6-12-22(25)13-7-19/h3,5-14,18,24H,4,15-17H2,1-2H3/t24-/m1/s1
InChIKeyGTJBFKJWIDHLIQ-XMMPIXPASA-N
MW362.49 g/mol
LogP5.75
Rot. Bonds4

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

(1R)-2-[(4-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 93232039) has the molecular formula C24H27FN2 and a molecular weight of 362.49 g/mol. Its IUPAC name is (1R)-2-[(4-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(1R)-2-[(4-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID93232039
Molecular FormulaC24H27FN2
Molecular Weight362.49 g/mol
Exact Mass362.22
IUPAC Name(1R)-2-[(4-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(C)c1ccc([C@@H]2c3cccn3CCCN2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C24H27FN2/c1-18(2)20-8-10-21(11-9-20)24-23-5-3-14-26(23)15-4-16-27(24)17-19-6-12-22(25)13-7-19/h3,5-14,18,24H,4,15-17H2,1-2H3/t24-/m1/s1
InChIKeyGTJBFKJWIDHLIQ-XMMPIXPASA-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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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(4-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (1R)-2-[(4-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 93232039) is (1R)-2-[(4-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (1R)-2-[(4-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (1R)-2-[(4-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is CC(C)c1ccc([C@@H]2c3cccn3CCCN2Cc2ccc(F)cc2)cc1.
What is the InChIKey of (1R)-2-[(4-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is GTJBFKJWIDHLIQ-XMMPIXPASA-N. The full InChI is InChI=1S/C24H27FN2/c1-18(2)20-8-10-21(11-9-20)24-23-5-3-14-26(23)15-4-16-27(24)17-19-6-12-22(25)13-7-19/h3,5-14,18,24H,4,15-17H2,1-2H3/t24-/m1/s1.
What are the key properties of (1R)-2-[(4-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
(1R)-2-[(4-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)-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 (1R)-2-[(4-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 93232039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).