(15S,20S)-5-fluoro-17-oxa-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2(7),3,5,8(19)-tetraene

C17H19FN2O — CID 102024613

IUPAC(15S,20S)-5-fluoro-17-oxa-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2(7),3,5,8(19)-tetraene
SMILESFc1ccc2c(c1)c1c3n2COC[C@H]2CCCN(CC1)[C@H]32
InChIInChI=1S/C17H19FN2O/c18-12-3-4-15-14(8-12)13-5-7-19-6-1-2-11-9-21-10-20(15)17(13)16(11)19/h3-4,8,11,16H,1-2,5-7,9-10H2/t11-,16+/m1/s1
InChIKeyVNSRLMQLVYDTOH-BZNIZROVSA-N
MW286.35 g/mol
LogP3.08
Rot. Bonds

About (15S,20S)-5-fluoro-17-oxa-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2(7),3,5,8(19)-tetraene

(15S,20S)-5-fluoro-17-oxa-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2(7),3,5,8(19)-tetraene (PubChem CID 102024613) has the molecular formula C17H19FN2O and a molecular weight of 286.35 g/mol. Its IUPAC name is (15S,20S)-5-fluoro-17-oxa-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2(7),3,5,8(19)-tetraene.

Molecular Properties

Compound Name(15S,20S)-5-fluoro-17-oxa-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2(7),3,5,8(19)-tetraene
PubChem CID102024613
Molecular FormulaC17H19FN2O
Molecular Weight286.35 g/mol
Exact Mass286.15
IUPAC Name(15S,20S)-5-fluoro-17-oxa-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2(7),3,5,8(19)-tetraene
SMILESFc1ccc2c(c1)c1c3n2COC[C@H]2CCCN(CC1)[C@H]32
InChIInChI=1S/C17H19FN2O/c18-12-3-4-15-14(8-12)13-5-7-19-6-1-2-11-9-21-10-20(15)17(13)16(11)19/h3-4,8,11,16H,1-2,5-7,9-10H2/t11-,16+/m1/s1
InChIKeyVNSRLMQLVYDTOH-BZNIZROVSA-N
XLogP3.08
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (15S,20S)-5-fluoro-17-oxa-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2(7),3,5,8(19)-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S,20S)-5-fluoro-17-oxa-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2(7),3,5,8(19)-tetraene?
The IUPAC name of (15S,20S)-5-fluoro-17-oxa-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2(7),3,5,8(19)-tetraene (CID 102024613) is (15S,20S)-5-fluoro-17-oxa-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2(7),3,5,8(19)-tetraene.
What is the SMILES notation for (15S,20S)-5-fluoro-17-oxa-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2(7),3,5,8(19)-tetraene?
The canonical SMILES for (15S,20S)-5-fluoro-17-oxa-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2(7),3,5,8(19)-tetraene is Fc1ccc2c(c1)c1c3n2COC[C@H]2CCCN(CC1)[C@H]32.
What is the InChIKey of (15S,20S)-5-fluoro-17-oxa-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2(7),3,5,8(19)-tetraene?
The InChIKey is VNSRLMQLVYDTOH-BZNIZROVSA-N. The full InChI is InChI=1S/C17H19FN2O/c18-12-3-4-15-14(8-12)13-5-7-19-6-1-2-11-9-21-10-20(15)17(13)16(11)19/h3-4,8,11,16H,1-2,5-7,9-10H2/t11-,16+/m1/s1.
What are the key properties of (15S,20S)-5-fluoro-17-oxa-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2(7),3,5,8(19)-tetraene?
(15S,20S)-5-fluoro-17-oxa-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2(7),3,5,8(19)-tetraene has a molecular weight of 286.35 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,20S)-5-fluoro-17-oxa-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2(7),3,5,8(19)-tetraene is sourced from PubChem (CID 102024613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).