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

C20H22FN3O3 — CID 171144541

IUPAC1-[(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
SMILESCc1nc(C(=O)N2CC3CCCC(=O)N(Cc4cccc(F)c4)C3C2)co1
InChIInChI=1S/C20H22FN3O3/c1-13-22-17(12-27-13)20(26)23-10-15-5-3-7-19(25)24(18(15)11-23)9-14-4-2-6-16(21)8-14/h2,4,6,8,12,15,18H,3,5,7,9-11H2,1H3
InChIKeyAQDXRAWXLDPFPJ-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.78
Rot. Bonds3

About 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

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 (PubChem CID 171144541) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID171144541
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name1-[(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
SMILESCc1nc(C(=O)N2CC3CCCC(=O)N(Cc4cccc(F)c4)C3C2)co1
InChIInChI=1S/C20H22FN3O3/c1-13-22-17(12-27-13)20(26)23-10-15-5-3-7-19(25)24(18(15)11-23)9-14-4-2-6-16(21)8-14/h2,4,6,8,12,15,18H,3,5,7,9-11H2,1H3
InChIKeyAQDXRAWXLDPFPJ-UHFFFAOYSA-N
XLogP2.78
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

7-(2-cyclopropylacetyl)-1-[(3-fluorophenyl)methyl]-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one
CID 171144492
(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-benzyl-7-(3-methylbutanoyl)-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one
CID 171144502
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
(4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-(furan-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42471535
1-[(3-fluorophenyl)methyl]-8-(2-methyl-1,3-thiazole-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131691590
(1R,2R,9R)-11-[2-(3-fluorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194942
(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
4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methyl-1,3-oxazole
CID 56906436
(1R,2S,8S,9S)-11-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 171317038
(4aR,8aS)-6-[4-(3-fluorophenyl)benzoyl]-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42482578
1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone
CID 97377913

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C(=O)N2CC3CCCC(=O)N(Cc4cccc(F)c4)C3C2)co1.
What is the InChIKey of 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?
The InChIKey is AQDXRAWXLDPFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-13-22-17(12-27-13)20(26)23-10-15-5-3-7-19(25)24(18(15)11-23)9-14-4-2-6-16(21)8-14/h2,4,6,8,12,15,18H,3,5,7,9-11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 371.41 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171144541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).