(3S,4S,5R)-4-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol

C33H41FN2O6 — CID 45257089

IUPAC(3S,4S,5R)-4-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](O)[C@@H]3c3ccc(OCCOCc4cccc(F)c4)cc3)cc21
InChIInChI=1S/C33H41FN2O6/c1-38-14-3-12-36-13-15-41-31-11-6-25(19-29(31)36)23-42-32-21-35-20-30(37)33(32)26-7-9-28(10-8-26)40-17-16-39-22-24-4-2-5-27(34)18-24/h2,4-11,18-19,30,32-33,35,37H,3,12-17,20-23H2,1H3/t30-,32+,33+/m1/s1
InChIKeyRHPUBFQRTZWXLY-JXFVGPSASA-N
MW580.70 g/mol
LogP4.29
Rot. Bonds14

About (3S,4S,5R)-4-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol

(3S,4S,5R)-4-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (PubChem CID 45257089) has the molecular formula C33H41FN2O6 and a molecular weight of 580.70 g/mol. Its IUPAC name is (3S,4S,5R)-4-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S,5R)-4-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
PubChem CID45257089
Molecular FormulaC33H41FN2O6
Molecular Weight580.70 g/mol
Exact Mass580.29
IUPAC Name(3S,4S,5R)-4-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](O)[C@@H]3c3ccc(OCCOCc4cccc(F)c4)cc3)cc21
InChIInChI=1S/C33H41FN2O6/c1-38-14-3-12-36-13-15-41-31-11-6-25(19-29(31)36)23-42-32-21-35-20-30(37)33(32)26-7-9-28(10-8-26)40-17-16-39-22-24-4-2-5-27(34)18-24/h2,4-11,18-19,30,32-33,35,37H,3,12-17,20-23H2,1H3/t30-,32+,33+/m1/s1
InChIKeyRHPUBFQRTZWXLY-JXFVGPSASA-N
XLogP4.29
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.70
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,4S,5R)-4-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?
The IUPAC name of (3S,4S,5R)-4-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (CID 45257089) is (3S,4S,5R)-4-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol.
What is the SMILES notation for (3S,4S,5R)-4-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?
The canonical SMILES for (3S,4S,5R)-4-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](O)[C@@H]3c3ccc(OCCOCc4cccc(F)c4)cc3)cc21.
What is the InChIKey of (3S,4S,5R)-4-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?
The InChIKey is RHPUBFQRTZWXLY-JXFVGPSASA-N. The full InChI is InChI=1S/C33H41FN2O6/c1-38-14-3-12-36-13-15-41-31-11-6-25(19-29(31)36)23-42-32-21-35-20-30(37)33(32)26-7-9-28(10-8-26)40-17-16-39-22-24-4-2-5-27(34)18-24/h2,4-11,18-19,30,32-33,35,37H,3,12-17,20-23H2,1H3/t30-,32+,33+/m1/s1.
What are the key properties of (3S,4S,5R)-4-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?
(3S,4S,5R)-4-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol has a molecular weight of 580.70 g/mol, XLogP of 4.29, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is sourced from PubChem (CID 45257089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).