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

C35H49F2N3O5 — CID 70252840

IUPAC(2S)-3-[(5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide
SMILESCOCCCN1CC(C)(c2cc(F)cc(F)c2)Oc2ccc(CO[C@@H]3CCC(C[C@H](C)C(=O)NCC4CCOCC4)NC3)cc21
InChIInChI=1S/C35H49F2N3O5/c1-24(34(41)39-20-25-9-13-43-14-10-25)15-30-6-7-31(21-38-30)44-22-26-5-8-33-32(16-26)40(11-4-12-42-3)23-35(2,45-33)27-17-28(36)19-29(37)18-27/h5,8,16-19,24-25,30-31,38H,4,6-7,9-15,20-23H2,1-3H3,(H,39,41)/t24-,30?,31+,35?/m0/s1
InChIKeyHHIUAXYARFAQGJ-ZXBLWORLSA-N
MW629.79 g/mol
LogP5.32
Rot. Bonds13

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

(2S)-3-[(5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide (PubChem CID 70252840) has the molecular formula C35H49F2N3O5 and a molecular weight of 629.79 g/mol. Its IUPAC name is (2S)-3-[(5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-3-[(5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide
PubChem CID70252840
Molecular FormulaC35H49F2N3O5
Molecular Weight629.79 g/mol
Exact Mass629.36
IUPAC Name(2S)-3-[(5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide
SMILESCOCCCN1CC(C)(c2cc(F)cc(F)c2)Oc2ccc(CO[C@@H]3CCC(C[C@H](C)C(=O)NCC4CCOCC4)NC3)cc21
InChIInChI=1S/C35H49F2N3O5/c1-24(34(41)39-20-25-9-13-43-14-10-25)15-30-6-7-31(21-38-30)44-22-26-5-8-33-32(16-26)40(11-4-12-42-3)23-35(2,45-33)27-17-28(36)19-29(37)18-27/h5,8,16-19,24-25,30-31,38H,4,6-7,9-15,20-23H2,1-3H3,(H,39,41)/t24-,30?,31+,35?/m0/s1
InChIKeyHHIUAXYARFAQGJ-ZXBLWORLSA-N
XLogP5.32
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.79
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide?
The IUPAC name of (2S)-3-[(5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide (CID 70252840) is (2S)-3-[(5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide.
What is the SMILES notation for (2S)-3-[(5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide?
The canonical SMILES for (2S)-3-[(5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide is COCCCN1CC(C)(c2cc(F)cc(F)c2)Oc2ccc(CO[C@@H]3CCC(C[C@H](C)C(=O)NCC4CCOCC4)NC3)cc21.
What is the InChIKey of (2S)-3-[(5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide?
The InChIKey is HHIUAXYARFAQGJ-ZXBLWORLSA-N. The full InChI is InChI=1S/C35H49F2N3O5/c1-24(34(41)39-20-25-9-13-43-14-10-25)15-30-6-7-31(21-38-30)44-22-26-5-8-33-32(16-26)40(11-4-12-42-3)23-35(2,45-33)27-17-28(36)19-29(37)18-27/h5,8,16-19,24-25,30-31,38H,4,6-7,9-15,20-23H2,1-3H3,(H,39,41)/t24-,30?,31+,35?/m0/s1.
What are the key properties of (2S)-3-[(5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide?
(2S)-3-[(5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide has a molecular weight of 629.79 g/mol, XLogP of 5.32, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide is sourced from PubChem (CID 70252840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).