(1S,12S,14R)-4-(3-fluoro-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

C21H21FN2O3 — CID 171342517

IUPAC(1S,12S,14R)-4-(3-fluoro-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(c1ncccc1F)C2
InChIInChI=1S/C21H21FN2O3/c1-26-16-5-4-13-12-24(20-15(22)3-2-9-23-20)10-8-21-7-6-14(25)11-17(21)27-19(16)18(13)21/h2-7,9,14,17,25H,8,10-12H2,1H3/t14-,17-,21-/m0/s1
InChIKeyHUGOFVFXBWIHPQ-LFRPXUGBSA-N
MW368.41 g/mol
LogP2.96
Rot. Bonds2

About (1S,12S,14R)-4-(3-fluoro-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

(1S,12S,14R)-4-(3-fluoro-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (PubChem CID 171342517) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is (1S,12S,14R)-4-(3-fluoro-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.

Molecular Properties

Compound Name(1S,12S,14R)-4-(3-fluoro-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
PubChem CID171342517
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name(1S,12S,14R)-4-(3-fluoro-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(c1ncccc1F)C2
InChIInChI=1S/C21H21FN2O3/c1-26-16-5-4-13-12-24(20-15(22)3-2-9-23-20)10-8-21-7-6-14(25)11-17(21)27-19(16)18(13)21/h2-7,9,14,17,25H,8,10-12H2,1H3/t14-,17-,21-/m0/s1
InChIKeyHUGOFVFXBWIHPQ-LFRPXUGBSA-N
XLogP2.96
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,12S,14R)-4-(3-fluoro-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol with MolForge

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Related Compounds

9-methoxy-4-pyrimidin-2-yl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71209884
9-methoxy-4-phenyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71209904
(1S,12S,14R)-9-methoxy-4-[3-(trifluoromethyl)phenyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 171349041
(1S,12S,14R)-4-[3,5-bis(trifluoromethyl)phenyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 171347138
9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 3449
(1S,12S,14R)-4-(5-ethoxy-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 171352025
(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide
CID 51051784
hydron;9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;bromide
CID 72682946
(1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 10470135
4-[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71209891
(14R)-4-[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 58645954
1-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]ethanone
CID 71209954

Frequently Asked Questions

What is the IUPAC name of (1S,12S,14R)-4-(3-fluoro-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The IUPAC name of (1S,12S,14R)-4-(3-fluoro-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (CID 171342517) is (1S,12S,14R)-4-(3-fluoro-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.
What is the SMILES notation for (1S,12S,14R)-4-(3-fluoro-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The canonical SMILES for (1S,12S,14R)-4-(3-fluoro-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(c1ncccc1F)C2.
What is the InChIKey of (1S,12S,14R)-4-(3-fluoro-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The InChIKey is HUGOFVFXBWIHPQ-LFRPXUGBSA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-26-16-5-4-13-12-24(20-15(22)3-2-9-23-20)10-8-21-7-6-14(25)11-17(21)27-19(16)18(13)21/h2-7,9,14,17,25H,8,10-12H2,1H3/t14-,17-,21-/m0/s1.
What are the key properties of (1S,12S,14R)-4-(3-fluoro-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
(1S,12S,14R)-4-(3-fluoro-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol has a molecular weight of 368.41 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,14R)-4-(3-fluoro-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is sourced from PubChem (CID 171342517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).