(3S,4S,5R)-4-[4-[(3S)-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 16656757

IUPAC(3S,4S,5R)-4-[4-[(3S)-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(O[C@H]4CCN(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-/m0/s1
InChIKeyRWJKKARAQBPRFE-ZMOLQFTLSA-N
MW591.72 g/mol
LogP4.35
Rot. Bonds11

About (3S,4S,5R)-4-[4-[(3S)-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-[(3S)-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 16656757) 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-(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-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
PubChem CID16656757
Molecular FormulaC34H42FN3O5
Molecular Weight591.72 g/mol
Exact Mass591.31
IUPAC Name(3S,4S,5R)-4-[4-[(3S)-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(O[C@H]4CCN(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-/m0/s1
InChIKeyRWJKKARAQBPRFE-ZMOLQFTLSA-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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Related Compounds

(3R,4R)-4-[4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl]-3-(1,2,3,4-tetrahydro-quinolin-7-ylmethoxy)-piperidine
CID 25099190
3-methyl-1-(3-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-8-(3-(trifluoromethoxy)phenyl)-2H-benzo[b][1,4]oxazin-4(3H)-yl)butan-2-ol
CID 24767852
7-{(3R,4R)-4-[4-(3-Benzyloxy-propoxy)-phenyl]-piperidin-3-yloxymethyl}-1,2,3,4-tetrahydro-quinoline
CID 9826726
USRE49080, Example 24
CID 52914393
US9714221, Example 148
CID 130232316
US9714221, Example 167
CID 130232394
US9714221, Example 158
CID 130232843
(2S,3R,4R,5S,6R)-2-[3-(3,4-Dihydro-2H-benzo[1,4]oxazin-6-ylmethyl)-4-isopropyl-phenyl]-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol
CID 52913630
USRE49080, Example 31
CID 52914517
3-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-[bis(4-fluorophenyl)methoxy]ethyl]propan-1-amine
CID 10530202
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[(2R)-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
CID 11303927
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-[4-[(3S)-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-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (CID 16656757) is (3S,4S,5R)-4-[4-[(3S)-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-[(3S)-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-[(3S)-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(O[C@H]4CCN(c5cccc(F)c5)C4)cc3)cc21.
What is the InChIKey of (3S,4S,5R)-4-[4-[(3S)-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-ZMOLQFTLSA-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-/m0/s1.
What are the key properties of (3S,4S,5R)-4-[4-[(3S)-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-[(3S)-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-[(3S)-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 16656757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).