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

C12H15IN2O2 — CID 146448260

IUPAC(4S,6S)-10-iodo-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
SMILESCOC[C@H]1C[C@H]2COc3c(I)ccnc3N2C1
InChIInChI=1S/C12H15IN2O2/c1-16-6-8-4-9-7-17-11-10(13)2-3-14-12(11)15(9)5-8/h2-3,8-9H,4-7H2,1H3/t8-,9-/m0/s1
InChIKeyWMFMRVCTRJIEBF-IUCAKERBSA-N
MW346.17 g/mol
LogP1.92
Rot. Bonds2

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

(4S,6S)-10-iodo-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene (PubChem CID 146448260) has the molecular formula C12H15IN2O2 and a molecular weight of 346.17 g/mol. Its IUPAC name is (4S,6S)-10-iodo-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene.

Molecular Properties

Compound Name(4S,6S)-10-iodo-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
PubChem CID146448260
Molecular FormulaC12H15IN2O2
Molecular Weight346.17 g/mol
Exact Mass346.02
IUPAC Name(4S,6S)-10-iodo-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
SMILESCOC[C@H]1C[C@H]2COc3c(I)ccnc3N2C1
InChIInChI=1S/C12H15IN2O2/c1-16-6-8-4-9-7-17-11-10(13)2-3-14-12(11)15(9)5-8/h2-3,8-9H,4-7H2,1H3/t8-,9-/m0/s1
InChIKeyWMFMRVCTRJIEBF-IUCAKERBSA-N
XLogP1.92
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6R)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 146472707
(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
4-methoxy-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 146477744
(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
4-(2-methoxyethoxy)-10-propan-2-yl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 146510472
(4R)-10-ethyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol
CID 146477550
2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[[(6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-methylpyrimidin-4-one
CID 146510873
(5S)-1'-[5-[[(4S,6S)-4-(methoxymethyl)-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 146472681
6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[[(6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-methylpyrimidin-4-one
CID 146510480
(4S,6S)-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4-carbonitrile
CID 146510522
(4R)-4-fluoro-10-propan-2-yl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 146510454

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-10-iodo-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The IUPAC name of (4S,6S)-10-iodo-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene (CID 146448260) is (4S,6S)-10-iodo-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene.
What is the SMILES notation for (4S,6S)-10-iodo-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The canonical SMILES for (4S,6S)-10-iodo-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene is COC[C@H]1C[C@H]2COc3c(I)ccnc3N2C1.
What is the InChIKey of (4S,6S)-10-iodo-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The InChIKey is WMFMRVCTRJIEBF-IUCAKERBSA-N. The full InChI is InChI=1S/C12H15IN2O2/c1-16-6-8-4-9-7-17-11-10(13)2-3-14-12(11)15(9)5-8/h2-3,8-9H,4-7H2,1H3/t8-,9-/m0/s1.
What are the key properties of (4S,6S)-10-iodo-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
(4S,6S)-10-iodo-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene has a molecular weight of 346.17 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-10-iodo-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene is sourced from PubChem (CID 146448260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).