(4R,6S,7S,8R)-5-oxa-10-azapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol

C17H13NO3 — CID 21124222

IUPAC(4R,6S,7S,8R)-5-oxa-10-azapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol
SMILESO[C@@H]1[C@@H]2O[C@@H]2c2cc3ccc4ccccc4c3nc2[C@H]1O
InChIInChI=1S/C17H13NO3/c19-14-13-11(16-17(21-16)15(14)20)7-9-6-5-8-3-1-2-4-10(8)12(9)18-13/h1-7,14-17,19-20H/t14-,15+,16-,17+/m1/s1
InChIKeyVCPRLARWVRVGNP-TWMKSMIVSA-N
MW279.29 g/mol
LogP2.24
Rot. Bonds

About (4R,6S,7S,8R)-5-oxa-10-azapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol

(4R,6S,7S,8R)-5-oxa-10-azapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol (PubChem CID 21124222) has the molecular formula C17H13NO3 and a molecular weight of 279.29 g/mol. Its IUPAC name is (4R,6S,7S,8R)-5-oxa-10-azapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol.

Molecular Properties

Compound Name(4R,6S,7S,8R)-5-oxa-10-azapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol
PubChem CID21124222
Molecular FormulaC17H13NO3
Molecular Weight279.29 g/mol
Exact Mass279.09
IUPAC Name(4R,6S,7S,8R)-5-oxa-10-azapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol
SMILESO[C@@H]1[C@@H]2O[C@@H]2c2cc3ccc4ccccc4c3nc2[C@H]1O
InChIInChI=1S/C17H13NO3/c19-14-13-11(16-17(21-16)15(14)20)7-9-6-5-8-3-1-2-4-10(8)12(9)18-13/h1-7,14-17,19-20H/t14-,15+,16-,17+/m1/s1
InChIKeyVCPRLARWVRVGNP-TWMKSMIVSA-N
XLogP2.24
TPSA65.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4R,6S,7S,8R)-5-oxa-10-azapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol with MolForge

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Related Compounds

(4S,6R,8S)-5-oxapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol
CID 21122826
(16S,18R,19R,20S)-17-oxa-13-azahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),22-nonaene-19,20-diol
CID 3036728
(19R,20S)-17-oxa-13-azahexacyclo[12.9.0.03,12.04,9.015,21.016,18]tricosa-1,3(12),4,6,8,10,13,15(21),22-nonaene-19,20-diol
CID 102056041
(20R,22S,23S,24R)-21-oxaheptacyclo[16.9.0.02,11.05,10.012,17.019,25.020,22]heptacosa-1(18),2(11),3,5,7,9,12,14,16,19(25),26-undecaene-23,24-diol
CID 100923592
(3S,5R,6S,7R)-10-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol
CID 23254024
6-oxahexacyclo[11.6.2.02,8.05,7.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-3,4-diol
CID 21123025
(3R,6R,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol
CID 21123160
(3R,5S,7S)-12-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol
CID 21123161
(3S,5R,6S,7R)-19-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol
CID 23254023
[(1R,2R,4S,5R)-4-naphthalen-1-yl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 57164696
7-methyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaene
CID 170258496
(2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol
CID 164664851

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7S,8R)-5-oxa-10-azapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol?
The IUPAC name of (4R,6S,7S,8R)-5-oxa-10-azapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol (CID 21124222) is (4R,6S,7S,8R)-5-oxa-10-azapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol.
What is the SMILES notation for (4R,6S,7S,8R)-5-oxa-10-azapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol?
The canonical SMILES for (4R,6S,7S,8R)-5-oxa-10-azapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol is O[C@@H]1[C@@H]2O[C@@H]2c2cc3ccc4ccccc4c3nc2[C@H]1O.
What is the InChIKey of (4R,6S,7S,8R)-5-oxa-10-azapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol?
The InChIKey is VCPRLARWVRVGNP-TWMKSMIVSA-N. The full InChI is InChI=1S/C17H13NO3/c19-14-13-11(16-17(21-16)15(14)20)7-9-6-5-8-3-1-2-4-10(8)12(9)18-13/h1-7,14-17,19-20H/t14-,15+,16-,17+/m1/s1.
What are the key properties of (4R,6S,7S,8R)-5-oxa-10-azapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol?
(4R,6S,7S,8R)-5-oxa-10-azapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol has a molecular weight of 279.29 g/mol, XLogP of 2.24, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7S,8R)-5-oxa-10-azapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol is sourced from PubChem (CID 21124222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).