(5aR,9aR)-8-(cyclopent-3-ene-1-carbonyl)-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one

C19H23N3O3 — CID 97477165

IUPAC(5aR,9aR)-8-(cyclopent-3-ene-1-carbonyl)-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C(C1CC=CC1)N1CC[C@H]2C(=O)N(c3cccnc3)CCO[C@H]2C1
InChIInChI=1S/C19H23N3O3/c23-18(14-4-1-2-5-14)21-9-7-16-17(13-21)25-11-10-22(19(16)24)15-6-3-8-20-12-15/h1-3,6,8,12,14,16-17H,4-5,7,9-11,13H2/t16-,17+/m1/s1
InChIKeyMSCKKYJJZFCYHP-SJORKVTESA-N
MW341.41 g/mol
LogP1.63
Rot. Bonds2

About (5aR,9aR)-8-(cyclopent-3-ene-1-carbonyl)-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one

(5aR,9aR)-8-(cyclopent-3-ene-1-carbonyl)-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one (PubChem CID 97477165) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (5aR,9aR)-8-(cyclopent-3-ene-1-carbonyl)-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name(5aR,9aR)-8-(cyclopent-3-ene-1-carbonyl)-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
PubChem CID97477165
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(5aR,9aR)-8-(cyclopent-3-ene-1-carbonyl)-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C(C1CC=CC1)N1CC[C@H]2C(=O)N(c3cccnc3)CCO[C@H]2C1
InChIInChI=1S/C19H23N3O3/c23-18(14-4-1-2-5-14)21-9-7-16-17(13-21)25-11-10-22(19(16)24)15-6-3-8-20-12-15/h1-3,6,8,12,14,16-17H,4-5,7,9-11,13H2/t16-,17+/m1/s1
InChIKeyMSCKKYJJZFCYHP-SJORKVTESA-N
XLogP1.63
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5aR,9aR)-8-(cyclopent-3-ene-1-carbonyl)-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one with MolForge

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Launch Full Analysis

Related Compounds

(5R)-7-(cyclopent-3-ene-1-carbonyl)-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 97451472
(5aR,9aR)-8-(3-hydroxycyclobutanecarbonyl)-4-(pyridin-4-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 131688239
(3aR,6aS)-2-(2,2-dimethylpropanoyl)-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 155879885
4-(oxolane-2-carbonyl)-1-pyridin-3-ylpiperazin-2-one
CID 126855628
6-(methylamino)-4-pyridin-3-yl-1,4-oxazepan-5-one
CID 20590175
1-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 51063831
(5aR,9aR)-8-pyrimidin-2-yl-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
CID 155846212
(5aR,9aR)-8-(furan-3-ylmethyl)-4-(pyridin-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 97419322
4-(4-ethylpiperazine-1-carbonyl)-1-pyridin-3-ylpyrrolidin-2-one
CID 110684478
2-pyridin-3-yl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one
CID 141312593
[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone
CID 131685934
3-[[1-(cyclopent-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126942974

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-8-(cyclopent-3-ene-1-carbonyl)-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The IUPAC name of (5aR,9aR)-8-(cyclopent-3-ene-1-carbonyl)-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one (CID 97477165) is (5aR,9aR)-8-(cyclopent-3-ene-1-carbonyl)-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one.
What is the SMILES notation for (5aR,9aR)-8-(cyclopent-3-ene-1-carbonyl)-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The canonical SMILES for (5aR,9aR)-8-(cyclopent-3-ene-1-carbonyl)-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one is O=C(C1CC=CC1)N1CC[C@H]2C(=O)N(c3cccnc3)CCO[C@H]2C1.
What is the InChIKey of (5aR,9aR)-8-(cyclopent-3-ene-1-carbonyl)-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The InChIKey is MSCKKYJJZFCYHP-SJORKVTESA-N. The full InChI is InChI=1S/C19H23N3O3/c23-18(14-4-1-2-5-14)21-9-7-16-17(13-21)25-11-10-22(19(16)24)15-6-3-8-20-12-15/h1-3,6,8,12,14,16-17H,4-5,7,9-11,13H2/t16-,17+/m1/s1.
What are the key properties of (5aR,9aR)-8-(cyclopent-3-ene-1-carbonyl)-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
(5aR,9aR)-8-(cyclopent-3-ene-1-carbonyl)-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one has a molecular weight of 341.41 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-8-(cyclopent-3-ene-1-carbonyl)-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 97477165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).