1-[4-(4-hydroxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one

C19H27N3O3 — CID 119754752

IUPAC1-[4-(4-hydroxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCCN(C(=O)C2CC(O)CN2)CC1
InChIInChI=1S/C19H27N3O3/c23-16-13-17(20-14-16)19(25)22-10-4-9-21(11-12-22)18(24)8-7-15-5-2-1-3-6-15/h1-3,5-6,16-17,20,23H,4,7-14H2
InChIKeyYBUJPXKJRLAKCH-UHFFFAOYSA-N
MW345.44 g/mol
LogP0.40
Rot. Bonds4

About 1-[4-(4-hydroxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one

1-[4-(4-hydroxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one (PubChem CID 119754752) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[4-(4-hydroxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-hydroxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
PubChem CID119754752
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name1-[4-(4-hydroxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCCN(C(=O)C2CC(O)CN2)CC1
InChIInChI=1S/C19H27N3O3/c23-16-13-17(20-14-16)19(25)22-10-4-9-21(11-12-22)18(24)8-7-15-5-2-1-3-6-15/h1-3,5-6,16-17,20,23H,4,7-14H2
InChIKeyYBUJPXKJRLAKCH-UHFFFAOYSA-N
XLogP0.40
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-hydroxypyrrolidine-2-carbonyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 119764298
3-phenyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119306810
[(2S,4R)-4-hydroxypyrrolidin-2-yl]-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 124889673
[(2R,4R)-4-hydroxypyrrolidin-2-yl]-[4-(2-phenylethoxy)piperidin-1-yl]methanone
CID 125154106
1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 119754744
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride
CID 119747793
(3,3-diphenylpiperidin-1-yl)-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methanone
CID 72918423
8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one;hydrochloride
CID 154899673
3-phenyl-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110808352
(4-hydroxypyrrolidin-2-yl)-(4-phenoxypiperidin-1-yl)methanone
CID 60858034
1-[4-(cyclopent-3-ene-1-carbonyl)-1,4-diazepan-1-yl]-4-phenylbutan-1-one
CID 137336213
4-phenyl-1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]butan-1-one
CID 119312341

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-(4-hydroxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one (CID 119754752) is 1-[4-(4-hydroxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-(4-hydroxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-(4-hydroxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCCN(C(=O)C2CC(O)CN2)CC1.
What is the InChIKey of 1-[4-(4-hydroxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The InChIKey is YBUJPXKJRLAKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c23-16-13-17(20-14-16)19(25)22-10-4-9-21(11-12-22)18(24)8-7-15-5-2-1-3-6-15/h1-3,5-6,16-17,20,23H,4,7-14H2.
What are the key properties of 1-[4-(4-hydroxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
1-[4-(4-hydroxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one has a molecular weight of 345.44 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hydroxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 119754752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).