(4R)-10-ethyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol

C12H16N2O2 — CID 146477550

IUPAC(4R)-10-ethyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol
SMILESCCc1ccnc2c1OCC1C[C@@H](O)CN21
InChIInChI=1S/C12H16N2O2/c1-2-8-3-4-13-12-11(8)16-7-9-5-10(15)6-14(9)12/h3-4,9-10,15H,2,5-7H2,1H3/t9?,10-/m1/s1
InChIKeyJQQGQWQWUYHKJN-QVDQXJPCSA-N
MW220.27 g/mol
LogP0.98
Rot. Bonds1

About (4R)-10-ethyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol

(4R)-10-ethyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol (PubChem CID 146477550) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (4R)-10-ethyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol.

Molecular Properties

Compound Name(4R)-10-ethyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol
PubChem CID146477550
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(4R)-10-ethyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol
SMILESCCc1ccnc2c1OCC1C[C@@H](O)CN21
InChIInChI=1S/C12H16N2O2/c1-2-8-3-4-13-12-11(8)16-7-9-5-10(15)6-14(9)12/h3-4,9-10,15H,2,5-7H2,1H3/t9?,10-/m1/s1
InChIKeyJQQGQWQWUYHKJN-QVDQXJPCSA-N
XLogP0.98
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-3-ol
CID 91348622
4-methoxy-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 146477744
(4S,6S)-10-iodo-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 146448260
(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
(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
(4S,6S)-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4-carbonitrile
CID 146510522
6-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 78166480
(4S,6S)-4-(methoxymethoxymethyl)-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 146510576
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
10-[5-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol
CID 166881373
(6aR,8S)-1-(2,6-difluorophenyl)-8-hydroxy-3-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 169245889
4-hydroxy-1-(4-methylpyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 62959062

Frequently Asked Questions

What is the IUPAC name of (4R)-10-ethyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol?
The IUPAC name of (4R)-10-ethyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol (CID 146477550) is (4R)-10-ethyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol.
What is the SMILES notation for (4R)-10-ethyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol?
The canonical SMILES for (4R)-10-ethyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol is CCc1ccnc2c1OCC1C[C@@H](O)CN21.
What is the InChIKey of (4R)-10-ethyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol?
The InChIKey is JQQGQWQWUYHKJN-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-2-8-3-4-13-12-11(8)16-7-9-5-10(15)6-14(9)12/h3-4,9-10,15H,2,5-7H2,1H3/t9?,10-/m1/s1.
What are the key properties of (4R)-10-ethyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol?
(4R)-10-ethyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol has a molecular weight of 220.27 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-10-ethyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol is sourced from PubChem (CID 146477550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).