(5aR,9aR)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one

C19H23N3O3 — CID 97419348

IUPAC(5aR,9aR)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
SMILESCc1cc(CN2CC[C@H]3C(=O)N(c4ccccc4)CCO[C@H]3C2)no1
InChIInChI=1S/C19H23N3O3/c1-14-11-15(20-25-14)12-21-8-7-17-18(13-21)24-10-9-22(19(17)23)16-5-3-2-4-6-16/h2-6,11,17-18H,7-10,12-13H2,1H3/t17-,18+/m1/s1
InChIKeyJVYDMLJFSBRXSX-MSOLQXFVSA-N
MW341.41 g/mol
LogP2.24
Rot. Bonds3

About (5aR,9aR)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one

(5aR,9aR)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one (PubChem CID 97419348) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (5aR,9aR)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name(5aR,9aR)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
PubChem CID97419348
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(5aR,9aR)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
SMILESCc1cc(CN2CC[C@H]3C(=O)N(c4ccccc4)CCO[C@H]3C2)no1
InChIInChI=1S/C19H23N3O3/c1-14-11-15(20-25-14)12-21-8-7-17-18(13-21)24-10-9-22(19(17)23)16-5-3-2-4-6-16/h2-6,11,17-18H,7-10,12-13H2,1H3/t17-,18+/m1/s1
InChIKeyJVYDMLJFSBRXSX-MSOLQXFVSA-N
XLogP2.24
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aR,9aR)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The IUPAC name of (5aR,9aR)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one (CID 97419348) is (5aR,9aR)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-phenyl-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The canonical SMILES for (5aR,9aR)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one is Cc1cc(CN2CC[C@H]3C(=O)N(c4ccccc4)CCO[C@H]3C2)no1.
What is the InChIKey of (5aR,9aR)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The InChIKey is JVYDMLJFSBRXSX-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-14-11-15(20-25-14)12-21-8-7-17-18(13-21)24-10-9-22(19(17)23)16-5-3-2-4-6-16/h2-6,11,17-18H,7-10,12-13H2,1H3/t17-,18+/m1/s1.
What are the key properties of (5aR,9aR)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
(5aR,9aR)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-phenyl-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 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 97419348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).