1-[(5aR,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-3-(2-methoxy-5-methylanilino)propan-1-one

C19H28N2O3 — CID 99774234

IUPAC1-[(5aR,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-3-(2-methoxy-5-methylanilino)propan-1-one
SMILESCOc1ccc(C)cc1NCCC(=O)N1CCCO[C@H]2CCC[C@H]21
InChIInChI=1S/C19H28N2O3/c1-14-7-8-17(23-2)15(13-14)20-10-9-19(22)21-11-4-12-24-18-6-3-5-16(18)21/h7-8,13,16,18,20H,3-6,9-12H2,1-2H3/t16-,18+/m1/s1
InChIKeyIBDXXPJETSMZSK-AEFFLSMTSA-N
MW332.44 g/mol
LogP2.98
Rot. Bonds5

About 1-[(5aR,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-3-(2-methoxy-5-methylanilino)propan-1-one

1-[(5aR,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-3-(2-methoxy-5-methylanilino)propan-1-one (PubChem CID 99774234) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[(5aR,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-3-(2-methoxy-5-methylanilino)propan-1-one.

Molecular Properties

Compound Name1-[(5aR,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-3-(2-methoxy-5-methylanilino)propan-1-one
PubChem CID99774234
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-[(5aR,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-3-(2-methoxy-5-methylanilino)propan-1-one
SMILESCOc1ccc(C)cc1NCCC(=O)N1CCCO[C@H]2CCC[C@H]21
InChIInChI=1S/C19H28N2O3/c1-14-7-8-17(23-2)15(13-14)20-10-9-19(22)21-11-4-12-24-18-6-3-5-16(18)21/h7-8,13,16,18,20H,3-6,9-12H2,1-2H3/t16-,18+/m1/s1
InChIKeyIBDXXPJETSMZSK-AEFFLSMTSA-N
XLogP2.98
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(5aR,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-3-(2-methoxy-5-methylanilino)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-3-(2-methoxy-5-methylanilino)propan-1-one?
The IUPAC name of 1-[(5aR,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-3-(2-methoxy-5-methylanilino)propan-1-one (CID 99774234) is 1-[(5aR,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-3-(2-methoxy-5-methylanilino)propan-1-one.
What is the SMILES notation for 1-[(5aR,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-3-(2-methoxy-5-methylanilino)propan-1-one?
The canonical SMILES for 1-[(5aR,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-3-(2-methoxy-5-methylanilino)propan-1-one is COc1ccc(C)cc1NCCC(=O)N1CCCO[C@H]2CCC[C@H]21.
What is the InChIKey of 1-[(5aR,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-3-(2-methoxy-5-methylanilino)propan-1-one?
The InChIKey is IBDXXPJETSMZSK-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-14-7-8-17(23-2)15(13-14)20-10-9-19(22)21-11-4-12-24-18-6-3-5-16(18)21/h7-8,13,16,18,20H,3-6,9-12H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of 1-[(5aR,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-3-(2-methoxy-5-methylanilino)propan-1-one?
1-[(5aR,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-3-(2-methoxy-5-methylanilino)propan-1-one has a molecular weight of 332.44 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-3-(2-methoxy-5-methylanilino)propan-1-one is sourced from PubChem (CID 99774234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).