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

C34H42FN3O5 — CID 11519947

IUPAC(3S,4S,5R)-4-[4-[1-(3-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(OC4CCN(c5cccc(F)c5)C4)cc3)cc21
InChIInChI=1S/C34H42FN3O5/c1-40-16-3-13-37-15-17-41-32-11-6-24(18-30(32)37)23-42-33-21-36-20-31(39)34(33)25-7-9-28(10-8-25)43-29-12-14-38(22-29)27-5-2-4-26(35)19-27/h2,4-11,18-19,29,31,33-34,36,39H,3,12-17,20-23H2,1H3/t29?,31-,33+,34+/m1/s1
InChIKeyRWJKKARAQBPRFE-FGNZFDLKSA-N
MW591.72 g/mol
LogP4.35
Rot. Bonds11

About (3S,4S,5R)-4-[4-[1-(3-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-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (PubChem CID 11519947) has the molecular formula C34H42FN3O5 and a molecular weight of 591.72 g/mol. Its IUPAC name is (3S,4S,5R)-4-[4-[1-(3-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-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
PubChem CID11519947
Molecular FormulaC34H42FN3O5
Molecular Weight591.72 g/mol
Exact Mass591.31
IUPAC Name(3S,4S,5R)-4-[4-[1-(3-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(OC4CCN(c5cccc(F)c5)C4)cc3)cc21
InChIInChI=1S/C34H42FN3O5/c1-40-16-3-13-37-15-17-41-32-11-6-24(18-30(32)37)23-42-33-21-36-20-31(39)34(33)25-7-9-28(10-8-25)43-29-12-14-38(22-29)27-5-2-4-26(35)19-27/h2,4-11,18-19,29,31,33-34,36,39H,3,12-17,20-23H2,1H3/t29?,31-,33+,34+/m1/s1
InChIKeyRWJKKARAQBPRFE-FGNZFDLKSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-[4-[1-(3-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-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (CID 11519947) is (3S,4S,5R)-4-[4-[1-(3-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-[1-(3-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-[1-(3-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(OC4CCN(c5cccc(F)c5)C4)cc3)cc21.
What is the InChIKey of (3S,4S,5R)-4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?
The InChIKey is RWJKKARAQBPRFE-FGNZFDLKSA-N. The full InChI is InChI=1S/C34H42FN3O5/c1-40-16-3-13-37-15-17-41-32-11-6-24(18-30(32)37)23-42-33-21-36-20-31(39)34(33)25-7-9-28(10-8-25)43-29-12-14-38(22-29)27-5-2-4-26(35)19-27/h2,4-11,18-19,29,31,33-34,36,39H,3,12-17,20-23H2,1H3/t29?,31-,33+,34+/m1/s1.
What are the key properties of (3S,4S,5R)-4-[4-[1-(3-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-[1-(3-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-[1-(3-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 11519947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).