14-chloro-5-[(2R,4R)-2-methyloxan-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

C17H20ClN7O2 — CID 168735058

IUPAC14-chloro-5-[(2R,4R)-2-methyloxan-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
SMILESC[C@@H]1C[C@H](n2cc3c(n2)OCCCn2nc(Cl)c4cnc(nc42)N3)CCO1
InChIInChI=1S/C17H20ClN7O2/c1-10-7-11(3-6-26-10)25-9-13-16(23-25)27-5-2-4-24-15-12(14(18)22-24)8-19-17(20-13)21-15/h8-11H,2-7H2,1H3,(H,19,20,21)/t10-,11-/m1/s1
InChIKeyDBBVQMFYLOILNV-GHMZBOCLSA-N
MW389.85 g/mol
LogP2.94
Rot. Bonds1

About 14-chloro-5-[(2R,4R)-2-methyloxan-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-[(2R,4R)-2-methyloxan-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 168735058) has the molecular formula C17H20ClN7O2 and a molecular weight of 389.85 g/mol. Its IUPAC name is 14-chloro-5-[(2R,4R)-2-methyloxan-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-[(2R,4R)-2-methyloxan-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 CID168735058
Molecular FormulaC17H20ClN7O2
Molecular Weight389.85 g/mol
Exact Mass389.14
IUPAC Name14-chloro-5-[(2R,4R)-2-methyloxan-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
SMILESC[C@@H]1C[C@H](n2cc3c(n2)OCCCn2nc(Cl)c4cnc(nc42)N3)CCO1
InChIInChI=1S/C17H20ClN7O2/c1-10-7-11(3-6-26-10)25-9-13-16(23-25)27-5-2-4-24-15-12(14(18)22-24)8-19-17(20-13)21-15/h8-11H,2-7H2,1H3,(H,19,20,21)/t10-,11-/m1/s1
InChIKeyDBBVQMFYLOILNV-GHMZBOCLSA-N
XLogP2.94
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.85
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 14-chloro-5-[(2R,4R)-2-methyloxan-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-[(2R,4R)-2-methyloxan-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-[(2R,4R)-2-methyloxan-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 168735058) is 14-chloro-5-[(2R,4R)-2-methyloxan-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-[(2R,4R)-2-methyloxan-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-[(2R,4R)-2-methyloxan-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 C[C@@H]1C[C@H](n2cc3c(n2)OCCCn2nc(Cl)c4cnc(nc42)N3)CCO1.
What is the InChIKey of 14-chloro-5-[(2R,4R)-2-methyloxan-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 DBBVQMFYLOILNV-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H20ClN7O2/c1-10-7-11(3-6-26-10)25-9-13-16(23-25)27-5-2-4-24-15-12(14(18)22-24)8-19-17(20-13)21-15/h8-11H,2-7H2,1H3,(H,19,20,21)/t10-,11-/m1/s1.
What are the key properties of 14-chloro-5-[(2R,4R)-2-methyloxan-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-[(2R,4R)-2-methyloxan-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 389.85 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-5-[(2R,4R)-2-methyloxan-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 168735058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).