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

C36H52FN3O5 — CID 24851823

IUPAC3-[(2S,5R)-5-[[2-(3-fluorophenyl)-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)(c2cccc(F)c2)Oc2ccc(CO[C@@H]3CC[C@@H](CC(C)(C)C(=O)NCC4CCOCC4)NC3)cc21
InChIInChI=1S/C36H52FN3O5/c1-35(2,34(41)39-22-26-13-17-43-18-14-26)21-30-10-11-31(23-38-30)44-24-27-9-12-33-32(19-27)40(15-6-16-42-4)25-36(3,45-33)28-7-5-8-29(37)20-28/h5,7-9,12,19-20,26,30-31,38H,6,10-11,13-18,21-25H2,1-4H3,(H,39,41)/t30-,31+,36?/m0/s1
InChIKeyIVZIXBFHUOQHQP-XRVKQQKBSA-N
MW625.83 g/mol
LogP5.57
Rot. Bonds13

About 3-[(2S,5R)-5-[[2-(3-fluorophenyl)-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-fluorophenyl)-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 24851823) has the molecular formula C36H52FN3O5 and a molecular weight of 625.83 g/mol. Its IUPAC name is 3-[(2S,5R)-5-[[2-(3-fluorophenyl)-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-fluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide
PubChem CID24851823
Molecular FormulaC36H52FN3O5
Molecular Weight625.83 g/mol
Exact Mass625.39
IUPAC Name3-[(2S,5R)-5-[[2-(3-fluorophenyl)-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)(c2cccc(F)c2)Oc2ccc(CO[C@@H]3CC[C@@H](CC(C)(C)C(=O)NCC4CCOCC4)NC3)cc21
InChIInChI=1S/C36H52FN3O5/c1-35(2,34(41)39-22-26-13-17-43-18-14-26)21-30-10-11-31(23-38-30)44-24-27-9-12-33-32(19-27)40(15-6-16-42-4)25-36(3,45-33)28-7-5-8-29(37)20-28/h5,7-9,12,19-20,26,30-31,38H,6,10-11,13-18,21-25H2,1-4H3,(H,39,41)/t30-,31+,36?/m0/s1
InChIKeyIVZIXBFHUOQHQP-XRVKQQKBSA-N
XLogP5.57
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.83
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5R)-5-[[2-(3-fluorophenyl)-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-fluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide (CID 24851823) is 3-[(2S,5R)-5-[[2-(3-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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)(c2cccc(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-fluorophenyl)-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 IVZIXBFHUOQHQP-XRVKQQKBSA-N. The full InChI is InChI=1S/C36H52FN3O5/c1-35(2,34(41)39-22-26-13-17-43-18-14-26)21-30-10-11-31(23-38-30)44-24-27-9-12-33-32(19-27)40(15-6-16-42-4)25-36(3,45-33)28-7-5-8-29(37)20-28/h5,7-9,12,19-20,26,30-31,38H,6,10-11,13-18,21-25H2,1-4H3,(H,39,41)/t30-,31+,36?/m0/s1.
What are the key properties of 3-[(2S,5R)-5-[[2-(3-fluorophenyl)-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-fluorophenyl)-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 625.83 g/mol, XLogP of 5.57, 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-fluorophenyl)-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 24851823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).