(2R,7R)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene

C14H17NO4 — CID 54184692

IUPAC(2R,7R)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene
SMILESCN1CCO[C@@H]2c3ccc4c(c3OCC[C@H]21)OCO4
InChIInChI=1S/C14H17NO4/c1-15-5-7-17-12-9-2-3-11-14(19-8-18-11)13(9)16-6-4-10(12)15/h2-3,10,12H,4-8H2,1H3/t10-,12-/m1/s1
InChIKeyPEGUOULELYRUBH-ZYHUDNBSSA-N
MW263.29 g/mol
LogP1.57
Rot. Bonds

About (2R,7R)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene

(2R,7R)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene (PubChem CID 54184692) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (2R,7R)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene.

Molecular Properties

Compound Name(2R,7R)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene
PubChem CID54184692
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(2R,7R)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene
SMILESCN1CCO[C@@H]2c3ccc4c(c3OCC[C@H]21)OCO4
InChIInChI=1S/C14H17NO4/c1-15-5-7-17-12-9-2-3-11-14(19-8-18-11)13(9)16-6-4-10(12)15/h2-3,10,12H,4-8H2,1H3/t10-,12-/m1/s1
InChIKeyPEGUOULELYRUBH-ZYHUDNBSSA-N
XLogP1.57
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

but-2-enedioic acid;(2S,7S)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene
CID 70404164
(4aS,11bS)-10-fluoro-4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride
CID 70404477
(6aR,10aR)-7-methyl-6,6a,8,9,10a,11-hexahydro-[1,3]benzodioxolo[6,7-g][1,4]benzoxazine
CID 44555139
6-(1,3-dioxolan-2-yl)-7-methyl-4,5,5a,6,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]isoindole
CID 67854137
13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[12.10.0.02,10.04,8.015,23.018,22]tetracosa-2,4(8),9,15(23),16,18(22)-hexaen-24-one
CID 163089169
(24S)-24-methoxy-13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.02,10.04,8.015,23.018,22]pentacosa-2,4(8),9,15(23),16,18(22)-hexaene
CID 118701136
24-methoxy-13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.02,10.04,8.015,23.018,22]pentacosa-2,4(8),9,15(23),16,18(22)-hexaene
CID 601064
(1S,13R)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene
CID 5316887
(1S,13S)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene
CID 162912586
6-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,8-dihydrocyclopenta[g][1,3]benzodioxol-7-one
CID 162812198
(6S)-7-methyl-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline;dihydrochloride
CID 67807664
(6S)-7-methyl-6-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline;dihydrochloride
CID 67807515

Frequently Asked Questions

What is the IUPAC name of (2R,7R)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene?
The IUPAC name of (2R,7R)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene (CID 54184692) is (2R,7R)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene.
What is the SMILES notation for (2R,7R)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene?
The canonical SMILES for (2R,7R)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene is CN1CCO[C@@H]2c3ccc4c(c3OCC[C@H]21)OCO4.
What is the InChIKey of (2R,7R)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene?
The InChIKey is PEGUOULELYRUBH-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H17NO4/c1-15-5-7-17-12-9-2-3-11-14(19-8-18-11)13(9)16-6-4-10(12)15/h2-3,10,12H,4-8H2,1H3/t10-,12-/m1/s1.
What are the key properties of (2R,7R)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene?
(2R,7R)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene has a molecular weight of 263.29 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene is sourced from PubChem (CID 54184692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).