(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

C19H25N3O4 — CID 131688239

IUPAC(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
SMILESO=C(C1CC(O)C1)N1CC[C@H]2C(=O)N(Cc3ccncc3)CCO[C@H]2C1
InChIInChI=1S/C19H25N3O4/c23-15-9-14(10-15)18(24)21-6-3-16-17(12-21)26-8-7-22(19(16)25)11-13-1-4-20-5-2-13/h1-2,4-5,14-17,23H,3,6-12H2/t14?,15?,16-,17+/m1/s1
InChIKeyRXCYLOHTMPPSMY-BACDZXNISA-N
MW359.43 g/mol
LogP0.43
Rot. Bonds3

About (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

(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 (PubChem CID 131688239) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131688239
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name(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
SMILESO=C(C1CC(O)C1)N1CC[C@H]2C(=O)N(Cc3ccncc3)CCO[C@H]2C1
InChIInChI=1S/C19H25N3O4/c23-15-9-14(10-15)18(24)21-6-3-16-17(12-21)26-8-7-22(19(16)25)11-13-1-4-20-5-2-13/h1-2,4-5,14-17,23H,3,6-12H2/t14?,15?,16-,17+/m1/s1
InChIKeyRXCYLOHTMPPSMY-BACDZXNISA-N
XLogP0.43
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(5aR,9aR)-8-(4-methylthiophene-2-carbonyl)-4-(pyridin-4-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 131687966
(5aR,9aR)-4-(pyridin-4-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;tris(2,2,2-trifluoroacetic acid)
CID 155831936
(5aR,9aR)-4-(pyridin-4-ylmethyl)-2,3,5a,6,7,8,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155824392
[(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
[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
CID 98894876
(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
(4-methylcyclohexyl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
CID 155874724
[(5aR,9aS)-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone
CID 131684972
(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
[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone
CID 98896817
14-(cyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 156612085
9-(3-methylcyclobutanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 131686866

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(C1CC(O)C1)N1CC[C@H]2C(=O)N(Cc3ccncc3)CCO[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is RXCYLOHTMPPSMY-BACDZXNISA-N. The full InChI is InChI=1S/C19H25N3O4/c23-15-9-14(10-15)18(24)21-6-3-16-17(12-21)26-8-7-22(19(16)25)11-13-1-4-20-5-2-13/h1-2,4-5,14-17,23H,3,6-12H2/t14?,15?,16-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 359.43 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131688239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).