3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide

C36H51F2N3O5 — CID 24851937

IUPAC3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide
SMILESCOCCCN1CC(C)(c2cc(F)cc(F)c2)Oc2ccc(CO[C@@H]3CC[C@@H](CC(C)(C)C(=O)NCC4CCOCC4)NC3)cc21
InChIInChI=1S/C36H51F2N3O5/c1-35(2,34(42)40-21-25-10-14-44-15-11-25)20-30-7-8-31(22-39-30)45-23-26-6-9-33-32(16-26)41(12-5-13-43-4)24-36(3,46-33)27-17-28(37)19-29(38)18-27/h6,9,16-19,25,30-31,39H,5,7-8,10-15,20-24H2,1-4H3,(H,40,42)/t30-,31+,36?/m0/s1
InChIKeyBLOWTDVQRWAYHI-XRVKQQKBSA-N
MW643.82 g/mol
LogP5.71
Rot. Bonds13

About 3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide

3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide (PubChem CID 24851937) has the molecular formula C36H51F2N3O5 and a molecular weight of 643.82 g/mol. Its IUPAC name is 3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide
PubChem CID24851937
Molecular FormulaC36H51F2N3O5
Molecular Weight643.82 g/mol
Exact Mass643.38
IUPAC Name3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide
SMILESCOCCCN1CC(C)(c2cc(F)cc(F)c2)Oc2ccc(CO[C@@H]3CC[C@@H](CC(C)(C)C(=O)NCC4CCOCC4)NC3)cc21
InChIInChI=1S/C36H51F2N3O5/c1-35(2,34(42)40-21-25-10-14-44-15-11-25)20-30-7-8-31(22-39-30)45-23-26-6-9-33-32(16-26)41(12-5-13-43-4)24-36(3,46-33)27-17-28(37)19-29(38)18-27/h6,9,16-19,25,30-31,39H,5,7-8,10-15,20-24H2,1-4H3,(H,40,42)/t30-,31+,36?/m0/s1
InChIKeyBLOWTDVQRWAYHI-XRVKQQKBSA-N
XLogP5.71
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.82
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide?
The IUPAC name of 3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide (CID 24851937) is 3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide.
What is the SMILES notation for 3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide?
The canonical SMILES for 3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide is COCCCN1CC(C)(c2cc(F)cc(F)c2)Oc2ccc(CO[C@@H]3CC[C@@H](CC(C)(C)C(=O)NCC4CCOCC4)NC3)cc21.
What is the InChIKey of 3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide?
The InChIKey is BLOWTDVQRWAYHI-XRVKQQKBSA-N. The full InChI is InChI=1S/C36H51F2N3O5/c1-35(2,34(42)40-21-25-10-14-44-15-11-25)20-30-7-8-31(22-39-30)45-23-26-6-9-33-32(16-26)41(12-5-13-43-4)24-36(3,46-33)27-17-28(37)19-29(38)18-27/h6,9,16-19,25,30-31,39H,5,7-8,10-15,20-24H2,1-4H3,(H,40,42)/t30-,31+,36?/m0/s1.
What are the key properties of 3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide?
3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide has a molecular weight of 643.82 g/mol, XLogP of 5.71, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide is sourced from PubChem (CID 24851937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).