14-chloro-5-[(3R,4S)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene

C16H17ClFN7O2 — CID 168735021

IUPAC14-chloro-5-[(3R,4S)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene
SMILESF[C@H]1COCC[C@@H]1n1cc2c(n1)OCCCn1nc(Cl)c3cnc(nc31)N2
InChIInChI=1S/C16H17ClFN7O2/c17-13-9-6-19-16-20-11-7-25(12-2-5-26-8-10(12)18)23-15(11)27-4-1-3-24(22-13)14(9)21-16/h6-7,10,12H,1-5,8H2,(H,19,20,21)/t10-,12-/m0/s1
InChIKeyQOTUPGMJJYWFFQ-JQWIXIFHSA-N
MW393.81 g/mol
LogP2.50
Rot. Bonds1

About 14-chloro-5-[(3R,4S)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene

14-chloro-5-[(3R,4S)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene (PubChem CID 168735021) has the molecular formula C16H17ClFN7O2 and a molecular weight of 393.81 g/mol. Its IUPAC name is 14-chloro-5-[(3R,4S)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene.

Molecular Properties

Compound Name14-chloro-5-[(3R,4S)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene
PubChem CID168735021
Molecular FormulaC16H17ClFN7O2
Molecular Weight393.81 g/mol
Exact Mass393.11
IUPAC Name14-chloro-5-[(3R,4S)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene
SMILESF[C@H]1COCC[C@@H]1n1cc2c(n1)OCCCn1nc(Cl)c3cnc(nc31)N2
InChIInChI=1S/C16H17ClFN7O2/c17-13-9-6-19-16-20-11-7-25(12-2-5-26-8-10(12)18)23-15(11)27-4-1-3-24(22-13)14(9)21-16/h6-7,10,12H,1-5,8H2,(H,19,20,21)/t10-,12-/m0/s1
InChIKeyQOTUPGMJJYWFFQ-JQWIXIFHSA-N
XLogP2.50
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.81
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 14-chloro-5-[(3R,4S)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-5-[(3R,4S)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene?
The IUPAC name of 14-chloro-5-[(3R,4S)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene (CID 168735021) is 14-chloro-5-[(3R,4S)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene.
What is the SMILES notation for 14-chloro-5-[(3R,4S)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene?
The canonical SMILES for 14-chloro-5-[(3R,4S)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene is F[C@H]1COCC[C@@H]1n1cc2c(n1)OCCCn1nc(Cl)c3cnc(nc31)N2.
What is the InChIKey of 14-chloro-5-[(3R,4S)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene?
The InChIKey is QOTUPGMJJYWFFQ-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H17ClFN7O2/c17-13-9-6-19-16-20-11-7-25(12-2-5-26-8-10(12)18)23-15(11)27-4-1-3-24(22-13)14(9)21-16/h6-7,10,12H,1-5,8H2,(H,19,20,21)/t10-,12-/m0/s1.
What are the key properties of 14-chloro-5-[(3R,4S)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene?
14-chloro-5-[(3R,4S)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene has a molecular weight of 393.81 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-5-[(3R,4S)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene is sourced from PubChem (CID 168735021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).