2-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone

C21H26FN3O2 — CID 131695962

IUPAC2-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone
SMILESO=C(CC1CN(Cc2ccc(F)cc2)Cc2cccn2C1)N1CCOCC1
InChIInChI=1S/C21H26FN3O2/c22-19-5-3-17(4-6-19)13-23-14-18(15-25-7-1-2-20(25)16-23)12-21(26)24-8-10-27-11-9-24/h1-7,18H,8-16H2
InChIKeyARCXHJRDMRGCFW-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.51
Rot. Bonds4

About 2-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone

2-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone (PubChem CID 131695962) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone
PubChem CID131695962
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name2-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone
SMILESO=C(CC1CN(Cc2ccc(F)cc2)Cc2cccn2C1)N1CCOCC1
InChIInChI=1S/C21H26FN3O2/c22-19-5-3-17(4-6-19)13-23-14-18(15-25-7-1-2-20(25)16-23)12-21(26)24-8-10-27-11-9-24/h1-7,18H,8-16H2
InChIKeyARCXHJRDMRGCFW-UHFFFAOYSA-N
XLogP2.51
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 175649098
[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 43918724
2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172900654
2-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172901337
2-(4-fluorophenyl)-1-[4-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
CID 110365721
[2-[(4-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
CID 131651785
2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone
CID 97379926
[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-morpholin-4-ylmethanone
CID 95176295
2-[2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 155866468
2-[1-(2-methylpropyl)azetidin-3-yl]-1-morpholin-4-ylethanone
CID 174897023
4-[[4-(4-fluorophenyl)phenyl]methyl]morpholine
CID 11161574
3-(2-morpholin-4-yl-2-oxoethyl)azetidine-1-carboxylic acid
CID 145259546

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone (CID 131695962) is 2-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone is O=C(CC1CN(Cc2ccc(F)cc2)Cc2cccn2C1)N1CCOCC1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone?
The InChIKey is ARCXHJRDMRGCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c22-19-5-3-17(4-6-19)13-23-14-18(15-25-7-1-2-20(25)16-23)12-21(26)24-8-10-27-11-9-24/h1-7,18H,8-16H2.
What are the key properties of 2-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone?
2-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone has a molecular weight of 371.46 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 131695962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).