(9R,12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol

C17H15NO3 — CID 162979276

IUPAC(9R,12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol
SMILESO[C@H]1CN[C@@H]2Cc3ccccc3-c3c4c(cc1c32)OCO4
InChIInChI=1S/C17H15NO3/c19-13-7-18-12-5-9-3-1-2-4-10(9)16-15(12)11(13)6-14-17(16)21-8-20-14/h1-4,6,12-13,18-19H,5,7-8H2/t12-,13+/m1/s1
InChIKeyIIQSAFBACBNPHS-OLZOCXBDSA-N
MW281.31 g/mol
LogP2.32
Rot. Bonds

About (9R,12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol

(9R,12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol (PubChem CID 162979276) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (9R,12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol.

Molecular Properties

Compound Name(9R,12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol
PubChem CID162979276
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(9R,12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol
SMILESO[C@H]1CN[C@@H]2Cc3ccccc3-c3c4c(cc1c32)OCO4
InChIInChI=1S/C17H15NO3/c19-13-7-18-12-5-9-3-1-2-4-10(9)16-15(12)11(13)6-14-17(16)21-8-20-14/h1-4,6,12-13,18-19H,5,7-8H2/t12-,13+/m1/s1
InChIKeyIIQSAFBACBNPHS-OLZOCXBDSA-N
XLogP2.32
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (9R,12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol with MolForge

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Related Compounds

(9S,12S,13S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-9,13-diol
CID 163035614
(12S,13R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-13-ol;hydrochloride
CID 155923225
methyl (12S)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-11-carboxylate
CID 163014465
(12S)-3,5-dioxa-11,13-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,13,15,17,19-heptaene
CID 163043227
1-cyclopropyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 68538685
17,18-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
CID 163023626
(12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-16,17-diol
CID 162817836
5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene
CID 19034001
(2R)-2-hydroxy-2,3-dihydroinden-1-one
CID 11137320
6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol
CID 24837686
17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol
CID 9276
13-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-16-ol
CID 163004741

Frequently Asked Questions

What is the IUPAC name of (9R,12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol?
The IUPAC name of (9R,12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol (CID 162979276) is (9R,12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol.
What is the SMILES notation for (9R,12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol?
The canonical SMILES for (9R,12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol is O[C@H]1CN[C@@H]2Cc3ccccc3-c3c4c(cc1c32)OCO4.
What is the InChIKey of (9R,12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol?
The InChIKey is IIQSAFBACBNPHS-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H15NO3/c19-13-7-18-12-5-9-3-1-2-4-10(9)16-15(12)11(13)6-14-17(16)21-8-20-14/h1-4,6,12-13,18-19H,5,7-8H2/t12-,13+/m1/s1.
What are the key properties of (9R,12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol?
(9R,12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol has a molecular weight of 281.31 g/mol, XLogP of 2.32, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol is sourced from PubChem (CID 162979276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).