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

C34H42FN3O5 — CID 45255414

IUPAC(3S,4S,5R)-4-[4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-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(O[C@H]4CCN(c5ccccc5F)C4)cc3)cc21
InChIInChI=1S/C34H42FN3O5/c1-40-17-4-14-37-16-18-41-32-12-7-24(19-30(32)37)23-42-33-21-36-20-31(39)34(33)25-8-10-26(11-9-25)43-27-13-15-38(22-27)29-6-3-2-5-28(29)35/h2-3,5-12,19,27,31,33-34,36,39H,4,13-18,20-23H2,1H3/t27-,31+,33-,34-/m0/s1
InChIKeyXVEAKANAPGXUDG-NZABGHSQSA-N
MW591.72 g/mol
LogP4.35
Rot. Bonds11

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

(3S,4S,5R)-4-[4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (PubChem CID 45255414) has the molecular formula C34H42FN3O5 and a molecular weight of 591.72 g/mol. Its IUPAC name is (3S,4S,5R)-4-[4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-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-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
PubChem CID45255414
Molecular FormulaC34H42FN3O5
Molecular Weight591.72 g/mol
Exact Mass591.31
IUPAC Name(3S,4S,5R)-4-[4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-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(O[C@H]4CCN(c5ccccc5F)C4)cc3)cc21
InChIInChI=1S/C34H42FN3O5/c1-40-17-4-14-37-16-18-41-32-12-7-24(19-30(32)37)23-42-33-21-36-20-31(39)34(33)25-8-10-26(11-9-25)43-27-13-15-38(22-27)29-6-3-2-5-28(29)35/h2-3,5-12,19,27,31,33-34,36,39H,4,13-18,20-23H2,1H3/t27-,31+,33-,34-/m0/s1
InChIKeyXVEAKANAPGXUDG-NZABGHSQSA-N
XLogP4.35
TPSA75.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.72
LogP ≤ 54.35
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-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-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-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-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-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (CID 45255414) is (3S,4S,5R)-4-[4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-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-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-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-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-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(O[C@H]4CCN(c5ccccc5F)C4)cc3)cc21.
What is the InChIKey of (3S,4S,5R)-4-[4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?
The InChIKey is XVEAKANAPGXUDG-NZABGHSQSA-N. The full InChI is InChI=1S/C34H42FN3O5/c1-40-17-4-14-37-16-18-41-32-12-7-24(19-30(32)37)23-42-33-21-36-20-31(39)34(33)25-8-10-26(11-9-25)43-27-13-15-38(22-27)29-6-3-2-5-28(29)35/h2-3,5-12,19,27,31,33-34,36,39H,4,13-18,20-23H2,1H3/t27-,31+,33-,34-/m0/s1.
What are the key properties of (3S,4S,5R)-4-[4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?
(3S,4S,5R)-4-[4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol has a molecular weight of 591.72 g/mol, XLogP of 4.35, 11 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-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is sourced from PubChem (CID 45255414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).