(6R)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene

C13H17IN2O3 — CID 146472707

IUPAC(6R)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
SMILESCOCOCC1C[C@@H]2COc3c(I)ccnc3N2C1
InChIInChI=1S/C13H17IN2O3/c1-17-8-18-6-9-4-10-7-19-12-11(14)2-3-15-13(12)16(10)5-9/h2-3,9-10H,4-8H2,1H3/t9?,10-/m1/s1
InChIKeyDXCAPOICVYQFJS-QVDQXJPCSA-N
MW376.19 g/mol
LogP1.89
Rot. Bonds4

About (6R)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene

(6R)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene (PubChem CID 146472707) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is (6R)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene.

Molecular Properties

Compound Name(6R)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
PubChem CID146472707
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC Name(6R)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
SMILESCOCOCC1C[C@@H]2COc3c(I)ccnc3N2C1
InChIInChI=1S/C13H17IN2O3/c1-17-8-18-6-9-4-10-7-19-12-11(14)2-3-15-13(12)16(10)5-9/h2-3,9-10H,4-8H2,1H3/t9?,10-/m1/s1
InChIKeyDXCAPOICVYQFJS-QVDQXJPCSA-N
XLogP1.89
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(4S,6S)-10-iodo-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 146448260
(4S,6S)-4-(methoxymethoxymethyl)-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 146510576
(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
[6-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl]methanol
CID 146477473
[6-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-(13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl)pyrazin-2-yl]methanol
CID 146477656
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6R)-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol
CID 146448234
(5S)-1'-[6-amino-5-[[(4S,6R)-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
CID 146472706
[3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[[(6S)-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol
CID 146510678
1'-[6-amino-5-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
CID 146477484
4-methoxy-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 146477744
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4R,6S)-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol;[3-chloro-6-[[(6S)-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol;sulfane
CID 160794281
(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

Frequently Asked Questions

What is the IUPAC name of (6R)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The IUPAC name of (6R)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene (CID 146472707) is (6R)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene.
What is the SMILES notation for (6R)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The canonical SMILES for (6R)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene is COCOCC1C[C@@H]2COc3c(I)ccnc3N2C1.
What is the InChIKey of (6R)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The InChIKey is DXCAPOICVYQFJS-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H17IN2O3/c1-17-8-18-6-9-4-10-7-19-12-11(14)2-3-15-13(12)16(10)5-9/h2-3,9-10H,4-8H2,1H3/t9?,10-/m1/s1.
What are the key properties of (6R)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
(6R)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene has a molecular weight of 376.19 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene is sourced from PubChem (CID 146472707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).