(4S,4aS,9aS)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one

C19H22FN5O3 — CID 131682070

IUPAC(4S,4aS,9aS)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one
SMILESCc1noc([C@@H]2CNC(=O)[C@H]3CCN(C(=O)Cc4ccc(F)cn4)CC[C@H]32)n1
InChIInChI=1S/C19H22FN5O3/c1-11-23-19(28-24-11)16-10-22-18(27)15-5-7-25(6-4-14(15)16)17(26)8-13-3-2-12(20)9-21-13/h2-3,9,14-16H,4-8,10H2,1H3,(H,22,27)/t14-,15+,16-/m1/s1
InChIKeyPYYSXYIEJWWGES-OWCLPIDISA-N
MW387.42 g/mol
LogP1.22
Rot. Bonds3

About (4S,4aS,9aS)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one

(4S,4aS,9aS)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one (PubChem CID 131682070) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is (4S,4aS,9aS)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one.

Molecular Properties

Compound Name(4S,4aS,9aS)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one
PubChem CID131682070
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC Name(4S,4aS,9aS)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one
SMILESCc1noc([C@@H]2CNC(=O)[C@H]3CCN(C(=O)Cc4ccc(F)cn4)CC[C@H]32)n1
InChIInChI=1S/C19H22FN5O3/c1-11-23-19(28-24-11)16-10-22-18(27)15-5-7-25(6-4-14(15)16)17(26)8-13-3-2-12(20)9-21-13/h2-3,9,14-16H,4-8,10H2,1H3,(H,22,27)/t14-,15+,16-/m1/s1
InChIKeyPYYSXYIEJWWGES-OWCLPIDISA-N
XLogP1.22
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S,4aS,9aS)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one with MolForge

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Related Compounds

1-[(3aR,7R,7aR)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-(4-fluorophenyl)ethanone
CID 97364641
(4aS,9aS)-2-(cyclopropylmethyl)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one
CID 131682125
2-(2-ethyl-1,3-thiazol-4-yl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 56818959
1-ethyl-9-[2-(5-fluoro-2-pyridinyl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 131682056
9-[2-(5-fluoro-2-pyridinyl)acetyl]-4,5-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131683642
N-[2-(4-fluorophenyl)cyclopropyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 71935175
2-(5-fluoro-2-pyridinyl)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
CID 131683785
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 56821867
3-(2,5-difluorophenyl)-1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 129346179
2-(5-fluoro-2-pyridinyl)-1-(3-methyl-1-oxa-7-azaspiro[4.4]nonan-7-yl)ethanone
CID 131683888
1-[(2R,3aS,7aS)-2-(1,2-oxazolidine-2-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(5-fluoro-2-pyridinyl)ethanone
CID 131683056
2-(2,4-difluorophenyl)-1-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone
CID 128981752

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,9aS)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one?
The IUPAC name of (4S,4aS,9aS)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one (CID 131682070) is (4S,4aS,9aS)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one.
What is the SMILES notation for (4S,4aS,9aS)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one?
The canonical SMILES for (4S,4aS,9aS)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one is Cc1noc([C@@H]2CNC(=O)[C@H]3CCN(C(=O)Cc4ccc(F)cn4)CC[C@H]32)n1.
What is the InChIKey of (4S,4aS,9aS)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one?
The InChIKey is PYYSXYIEJWWGES-OWCLPIDISA-N. The full InChI is InChI=1S/C19H22FN5O3/c1-11-23-19(28-24-11)16-10-22-18(27)15-5-7-25(6-4-14(15)16)17(26)8-13-3-2-12(20)9-21-13/h2-3,9,14-16H,4-8,10H2,1H3,(H,22,27)/t14-,15+,16-/m1/s1.
What are the key properties of (4S,4aS,9aS)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one?
(4S,4aS,9aS)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one has a molecular weight of 387.42 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,9aS)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one is sourced from PubChem (CID 131682070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).