(1R,15S,17S)-3-oxa-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol

C16H17NO2 — CID 172506149

IUPAC(1R,15S,17S)-3-oxa-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
SMILESOc1ccc2oc3c(c2c1)CCN1C[C@H]2C[C@@H]3[C@@H]1C2
InChIInChI=1S/C16H17NO2/c18-10-1-2-15-12(7-10)11-3-4-17-8-9-5-13(14(17)6-9)16(11)19-15/h1-2,7,9,13-14,18H,3-6,8H2/t9-,13+,14-/m0/s1
InChIKeyBSGHGTZRZDQVOV-FZZIBODNSA-N
MW255.32 g/mol
LogP2.87
Rot. Bonds

About (1R,15S,17S)-3-oxa-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol

(1R,15S,17S)-3-oxa-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol (PubChem CID 172506149) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is (1R,15S,17S)-3-oxa-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol.

Molecular Properties

Compound Name(1R,15S,17S)-3-oxa-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
PubChem CID172506149
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name(1R,15S,17S)-3-oxa-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
SMILESOc1ccc2oc3c(c2c1)CCN1C[C@H]2C[C@@H]3[C@@H]1C2
InChIInChI=1S/C16H17NO2/c18-10-1-2-15-12(7-10)11-3-4-17-8-9-5-13(14(17)6-9)16(11)19-15/h1-2,7,9,13-14,18H,3-6,8H2/t9-,13+,14-/m0/s1
InChIKeyBSGHGTZRZDQVOV-FZZIBODNSA-N
XLogP2.87
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,15S,17S)-3-oxa-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol with MolForge

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Related Compounds

3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 121371791
(1R,15S)-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 171470294
(1R,15S,17S)-3-thia-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
CID 172506214
(12S)-12,17-dimethyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 164904845
7-methoxy-13,18-dimethyl-17-phenyl-11-oxa-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraene
CID 170229443
(1R,15R,17S,18S)-17-ethyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene
CID 122225312
(1R,12S,15S,17S)-12-methyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 171470275
15-methyl-17-propan-2-yl-12-propyl-3-oxa-13-azatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraen-7-ol
CID 164904844
12-ethyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 176797404
(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 70800104
(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 69029446
ethane;15-methyl-17-propan-2-yl-12-propyl-3-oxa-13-azatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraen-7-ol
CID 164904843

Frequently Asked Questions

What is the IUPAC name of (1R,15S,17S)-3-oxa-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol?
The IUPAC name of (1R,15S,17S)-3-oxa-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol (CID 172506149) is (1R,15S,17S)-3-oxa-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol.
What is the SMILES notation for (1R,15S,17S)-3-oxa-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol?
The canonical SMILES for (1R,15S,17S)-3-oxa-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol is Oc1ccc2oc3c(c2c1)CCN1C[C@H]2C[C@@H]3[C@@H]1C2.
What is the InChIKey of (1R,15S,17S)-3-oxa-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol?
The InChIKey is BSGHGTZRZDQVOV-FZZIBODNSA-N. The full InChI is InChI=1S/C16H17NO2/c18-10-1-2-15-12(7-10)11-3-4-17-8-9-5-13(14(17)6-9)16(11)19-15/h1-2,7,9,13-14,18H,3-6,8H2/t9-,13+,14-/m0/s1.
What are the key properties of (1R,15S,17S)-3-oxa-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol?
(1R,15S,17S)-3-oxa-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol has a molecular weight of 255.32 g/mol, XLogP of 2.87, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15S,17S)-3-oxa-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol is sourced from PubChem (CID 172506149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).