7-(2-cyclopropylacetyl)-1-[(3-fluorophenyl)methyl]-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one

C20H25FN2O2 — CID 171144492

IUPAC7-(2-cyclopropylacetyl)-1-[(3-fluorophenyl)methyl]-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one
SMILESO=C(CC1CC1)N1CC2CCCC(=O)N(Cc3cccc(F)c3)C2C1
InChIInChI=1S/C20H25FN2O2/c21-17-5-1-3-15(9-17)11-23-18-13-22(20(25)10-14-7-8-14)12-16(18)4-2-6-19(23)24/h1,3,5,9,14,16,18H,2,4,6-8,10-13H2
InChIKeyHRSQBOPFXVZKMM-UHFFFAOYSA-N
MW344.43 g/mol
LogP2.97
Rot. Bonds4

About 7-(2-cyclopropylacetyl)-1-[(3-fluorophenyl)methyl]-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one

7-(2-cyclopropylacetyl)-1-[(3-fluorophenyl)methyl]-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one (PubChem CID 171144492) has the molecular formula C20H25FN2O2 and a molecular weight of 344.43 g/mol. Its IUPAC name is 7-(2-cyclopropylacetyl)-1-[(3-fluorophenyl)methyl]-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one.

Molecular Properties

Compound Name7-(2-cyclopropylacetyl)-1-[(3-fluorophenyl)methyl]-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one
PubChem CID171144492
Molecular FormulaC20H25FN2O2
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC Name7-(2-cyclopropylacetyl)-1-[(3-fluorophenyl)methyl]-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one
SMILESO=C(CC1CC1)N1CC2CCCC(=O)N(Cc3cccc(F)c3)C2C1
InChIInChI=1S/C20H25FN2O2/c21-17-5-1-3-15(9-17)11-23-18-13-22(20(25)10-14-7-8-14)12-16(18)4-2-6-19(23)24/h1,3,5,9,14,16,18H,2,4,6-8,10-13H2
InChIKeyHRSQBOPFXVZKMM-UHFFFAOYSA-N
XLogP2.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-fluorophenyl)methyl]-7-(2-methyl-1,3-oxazole-4-carbonyl)-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one
CID 171144541
1-benzyl-7-(3-methylbutanoyl)-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one
CID 171144502
(1R,2R,9R)-11-[2-(3-fluorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194942
tert-butyl 5-[(3-fluorophenyl)methyl]-6-oxo-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carboxylate
CID 178143440
1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone
CID 97377913
1-[1-(2-cyclohexylacetyl)piperidin-4-yl]-4-[(3-fluorophenyl)methyl]piperazine-2,3-dione
CID 53004232
2-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]acetic acid
CID 62690576
(4aS,8aR)-1-(1,3-benzodioxol-5-ylmethyl)-6-(3-fluorobenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133116570
1-(cyclopropylmethyl)-7-[2-(3-fluorophenyl)acetyl]-3-methoxy-1,7-diazaspiro[3.5]nonan-2-one
CID 91911204
1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110108552
(1R,2S,8S,9S)-11-(2,6-dimethylpyrimidine-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163307380
1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one
CID 97015516

Frequently Asked Questions

What is the IUPAC name of 7-(2-cyclopropylacetyl)-1-[(3-fluorophenyl)methyl]-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one?
The IUPAC name of 7-(2-cyclopropylacetyl)-1-[(3-fluorophenyl)methyl]-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one (CID 171144492) is 7-(2-cyclopropylacetyl)-1-[(3-fluorophenyl)methyl]-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one.
What is the SMILES notation for 7-(2-cyclopropylacetyl)-1-[(3-fluorophenyl)methyl]-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one?
The canonical SMILES for 7-(2-cyclopropylacetyl)-1-[(3-fluorophenyl)methyl]-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one is O=C(CC1CC1)N1CC2CCCC(=O)N(Cc3cccc(F)c3)C2C1.
What is the InChIKey of 7-(2-cyclopropylacetyl)-1-[(3-fluorophenyl)methyl]-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one?
The InChIKey is HRSQBOPFXVZKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2/c21-17-5-1-3-15(9-17)11-23-18-13-22(20(25)10-14-7-8-14)12-16(18)4-2-6-19(23)24/h1,3,5,9,14,16,18H,2,4,6-8,10-13H2.
What are the key properties of 7-(2-cyclopropylacetyl)-1-[(3-fluorophenyl)methyl]-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one?
7-(2-cyclopropylacetyl)-1-[(3-fluorophenyl)methyl]-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one has a molecular weight of 344.43 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-cyclopropylacetyl)-1-[(3-fluorophenyl)methyl]-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one is sourced from PubChem (CID 171144492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).