(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

C20H23N3O3S — CID 131687966

IUPAC(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
SMILESCc1csc(C(=O)N2CC[C@H]3C(=O)N(Cc4ccncc4)CCO[C@H]3C2)c1
InChIInChI=1S/C20H23N3O3S/c1-14-10-18(27-13-14)20(25)22-7-4-16-17(12-22)26-9-8-23(19(16)24)11-15-2-5-21-6-3-15/h2-3,5-6,10,13,16-17H,4,7-9,11-12H2,1H3/t16-,17+/m1/s1
InChIKeyGVZNVIVWCKCPOV-SJORKVTESA-N
MW385.49 g/mol
LogP2.34
Rot. Bonds3

About (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

(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 (PubChem CID 131687966) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131687966
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name(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
SMILESCc1csc(C(=O)N2CC[C@H]3C(=O)N(Cc4ccncc4)CCO[C@H]3C2)c1
InChIInChI=1S/C20H23N3O3S/c1-14-10-18(27-13-14)20(25)22-7-4-16-17(12-22)26-9-8-23(19(16)24)11-15-2-5-21-6-3-15/h2-3,5-6,10,13,16-17H,4,7-9,11-12H2,1H3/t16-,17+/m1/s1
InChIKeyGVZNVIVWCKCPOV-SJORKVTESA-N
XLogP2.34
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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,7aS)-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4-methylthiophen-2-yl)methanone
CID 155877614
[(2R)-2-[2-[2-(dimethylamino)-4-pyridinyl]ethyl]morpholin-4-yl]-(4-methylthiophen-2-yl)methanone
CID 124950403
[3-[(3-bromo-4-pyridinyl)oxy]pyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 138988998
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4-methylthiophen-2-yl)methanone
CID 155871937
(3aR,6aR)-5-(cyclopropylmethyl)-2-(4-methylthiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 155872621
(4-methylthiophen-2-yl)-(3-pyrimidin-4-yloxypyrrolidin-1-yl)methanone
CID 122243361
[(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
(4-methylthiophen-2-yl)-[(3S)-3-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 124950556
(3aR,7aR)-5-(pyridin-4-ylmethyl)-2-(thiadiazole-4-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97403095

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1csc(C(=O)N2CC[C@H]3C(=O)N(Cc4ccncc4)CCO[C@H]3C2)c1.
What is the InChIKey of (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?
The InChIKey is GVZNVIVWCKCPOV-SJORKVTESA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-14-10-18(27-13-14)20(25)22-7-4-16-17(12-22)26-9-8-23(19(16)24)11-15-2-5-21-6-3-15/h2-3,5-6,10,13,16-17H,4,7-9,11-12H2,1H3/t16-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 385.49 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131687966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).