(3S,5S)-5-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidin-3-ol;(4S,6S)-10-iodo-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol;hydrochloride

C20H24ClFI2N4O4 — CID 161306531

IUPAC(3S,5S)-5-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidin-3-ol;(4S,6S)-10-iodo-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol;hydrochloride
SMILESCl.O[C@@H]1CN[C@H](COc2c(I)ccnc2F)C1.O[C@H]1C[C@H]2COc3c(I)ccnc3N2C1
InChIInChI=1S/C10H12FIN2O2.C10H11IN2O2.ClH/c11-10-9(8(12)1-2-13-10)16-5-6-3-7(15)4-14-6;11-8-1-2-12-10-9(8)15-5-6-3-7(14)4-13(6)10;/h1-2,6-7,14-15H,3-5H2;1-2,6-7,14H,3-5H2;1H/t2*6-,7-;/m00./s1
InChIKeyYCCDMSKSSRMWCW-YIPMDULYSA-N
MW692.69 g/mol
LogP2.37
Rot. Bonds3

About (3S,5S)-5-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidin-3-ol;(4S,6S)-10-iodo-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol;hydrochloride

(3S,5S)-5-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidin-3-ol;(4S,6S)-10-iodo-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol;hydrochloride (PubChem CID 161306531) has the molecular formula C20H24ClFI2N4O4 and a molecular weight of 692.69 g/mol. Its IUPAC name is (3S,5S)-5-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidin-3-ol;(4S,6S)-10-iodo-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol;hydrochloride.

Molecular Properties

Compound Name(3S,5S)-5-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidin-3-ol;(4S,6S)-10-iodo-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol;hydrochloride
PubChem CID161306531
Molecular FormulaC20H24ClFI2N4O4
Molecular Weight692.69 g/mol
Exact Mass691.96
IUPAC Name(3S,5S)-5-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidin-3-ol;(4S,6S)-10-iodo-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol;hydrochloride
SMILESCl.O[C@@H]1CN[C@H](COc2c(I)ccnc2F)C1.O[C@H]1C[C@H]2COc3c(I)ccnc3N2C1
InChIInChI=1S/C10H12FIN2O2.C10H11IN2O2.ClH/c11-10-9(8(12)1-2-13-10)16-5-6-3-7(15)4-14-6;11-8-1-2-12-10-9(8)15-5-6-3-7(14)4-13(6)10;/h1-2,6-7,14-15H,3-5H2;1-2,6-7,14H,3-5H2;1H/t2*6-,7-;/m00./s1
InChIKeyYCCDMSKSSRMWCW-YIPMDULYSA-N
XLogP2.37
TPSA99.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.69
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (3S,5S)-5-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidin-3-ol;(4S,6S)-10-iodo-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol;hydrochloride with MolForge

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Related Compounds

2-fluoro-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-4-iodopyridine;hydrochloride
CID 146447713
(4S,6S)-10-iodo-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 146448260
(4R)-10-ethyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol
CID 146477550
(6R)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 146472707
2-fluoro-3-[[(2S)-4-(methoxymethyl)pyrrolidin-2-yl]methoxy]-4-methylpyridine
CID 146510575
(2S,4S)-4-fluoro-2-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 146447791
(3R,5S)-5-(pyridin-3-yloxymethyl)pyrrolidin-3-ol;dihydrochloride
CID 67586871
(4S,6S)-10-(5-chloropyrazin-2-yl)sulfanyl-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene;(4S,6S)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 161353089
2-fluoro-3-hydroperoxy-4-iodopyridine
CID 163928506
4-methoxy-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 146477744
(3S,5R)-5-(methoxymethyl)pyrrolidin-3-ol;hydrochloride
CID 155904303
(4S,6S)-4-(methoxymethoxymethyl)-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 146510576

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidin-3-ol;(4S,6S)-10-iodo-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol;hydrochloride?
The IUPAC name of (3S,5S)-5-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidin-3-ol;(4S,6S)-10-iodo-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol;hydrochloride (CID 161306531) is (3S,5S)-5-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidin-3-ol;(4S,6S)-10-iodo-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol;hydrochloride.
What is the SMILES notation for (3S,5S)-5-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidin-3-ol;(4S,6S)-10-iodo-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol;hydrochloride?
The canonical SMILES for (3S,5S)-5-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidin-3-ol;(4S,6S)-10-iodo-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol;hydrochloride is Cl.O[C@@H]1CN[C@H](COc2c(I)ccnc2F)C1.O[C@H]1C[C@H]2COc3c(I)ccnc3N2C1.
What is the InChIKey of (3S,5S)-5-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidin-3-ol;(4S,6S)-10-iodo-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol;hydrochloride?
The InChIKey is YCCDMSKSSRMWCW-YIPMDULYSA-N. The full InChI is InChI=1S/C10H12FIN2O2.C10H11IN2O2.ClH/c11-10-9(8(12)1-2-13-10)16-5-6-3-7(15)4-14-6;11-8-1-2-12-10-9(8)15-5-6-3-7(14)4-13(6)10;/h1-2,6-7,14-15H,3-5H2;1-2,6-7,14H,3-5H2;1H/t2*6-,7-;/m00./s1.
What are the key properties of (3S,5S)-5-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidin-3-ol;(4S,6S)-10-iodo-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol;hydrochloride?
(3S,5S)-5-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidin-3-ol;(4S,6S)-10-iodo-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol;hydrochloride has a molecular weight of 692.69 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidin-3-ol;(4S,6S)-10-iodo-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol;hydrochloride is sourced from PubChem (CID 161306531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).