2-[(3-chloro-4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C22H22ClFN2O — CID 46032449

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccc(C2c3cccn3CCCN2Cc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C22H22ClFN2O/c1-27-18-8-6-17(7-9-18)22-21-4-2-11-25(21)12-3-13-26(22)15-16-5-10-20(24)19(23)14-16/h2,4-11,14,22H,3,12-13,15H2,1H3
InChIKeyMFIAPMOAMWMACB-UHFFFAOYSA-N
MW384.88 g/mol
LogP5.28
Rot. Bonds4

About 2-[(3-chloro-4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

2-[(3-chloro-4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 46032449) has the molecular formula C22H22ClFN2O and a molecular weight of 384.88 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID46032449
Molecular FormulaC22H22ClFN2O
Molecular Weight384.88 g/mol
Exact Mass384.14
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccc(C2c3cccn3CCCN2Cc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C22H22ClFN2O/c1-27-18-8-6-17(7-9-18)22-21-4-2-11-25(21)12-3-13-26(22)15-16-5-10-20(24)19(23)14-16/h2,4-11,14,22H,3,12-13,15H2,1H3
InChIKeyMFIAPMOAMWMACB-UHFFFAOYSA-N
XLogP5.28
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.88
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 46032449) is 2-[(3-chloro-4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is COc1ccc(C2c3cccn3CCCN2Cc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is MFIAPMOAMWMACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O/c1-27-18-8-6-17(7-9-18)22-21-4-2-11-25(21)12-3-13-26(22)15-16-5-10-20(24)19(23)14-16/h2,4-11,14,22H,3,12-13,15H2,1H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
2-[(3-chloro-4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 384.88 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 46032449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).