14-chloro-4-ethyl-5-[(4R)-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

C18H21ClFN7O2 — CID 169422794

IUPAC14-chloro-4-ethyl-5-[(4R)-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
SMILESCCc1c2c(nn1[C@@H]1CCOCC1F)OCCCn1nc(Cl)c3cnc(nc31)N2
InChIInChI=1S/C18H21ClFN7O2/c1-2-12-14-17(25-27(12)13-4-7-28-9-11(13)20)29-6-3-5-26-16-10(15(19)24-26)8-21-18(22-14)23-16/h8,11,13H,2-7,9H2,1H3,(H,21,22,23)/t11?,13-/m1/s1
InChIKeyBAXVTJXJNGAZAW-GLGOKHISSA-N
MW421.86 g/mol
LogP3.06
Rot. Bonds2

About 14-chloro-4-ethyl-5-[(4R)-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-4-ethyl-5-[(4R)-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 169422794) has the molecular formula C18H21ClFN7O2 and a molecular weight of 421.86 g/mol. Its IUPAC name is 14-chloro-4-ethyl-5-[(4R)-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-4-ethyl-5-[(4R)-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 CID169422794
Molecular FormulaC18H21ClFN7O2
Molecular Weight421.86 g/mol
Exact Mass421.14
IUPAC Name14-chloro-4-ethyl-5-[(4R)-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
SMILESCCc1c2c(nn1[C@@H]1CCOCC1F)OCCCn1nc(Cl)c3cnc(nc31)N2
InChIInChI=1S/C18H21ClFN7O2/c1-2-12-14-17(25-27(12)13-4-7-28-9-11(13)20)29-6-3-5-26-16-10(15(19)24-26)8-21-18(22-14)23-16/h8,11,13H,2-7,9H2,1H3,(H,21,22,23)/t11?,13-/m1/s1
InChIKeyBAXVTJXJNGAZAW-GLGOKHISSA-N
XLogP3.06
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 14-chloro-4-ethyl-5-[(4R)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 14-chloro-4-ethyl-5-[(4R)-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-4-ethyl-5-[(4R)-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 169422794) is 14-chloro-4-ethyl-5-[(4R)-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-4-ethyl-5-[(4R)-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-4-ethyl-5-[(4R)-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 CCc1c2c(nn1[C@@H]1CCOCC1F)OCCCn1nc(Cl)c3cnc(nc31)N2.
What is the InChIKey of 14-chloro-4-ethyl-5-[(4R)-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 BAXVTJXJNGAZAW-GLGOKHISSA-N. The full InChI is InChI=1S/C18H21ClFN7O2/c1-2-12-14-17(25-27(12)13-4-7-28-9-11(13)20)29-6-3-5-26-16-10(15(19)24-26)8-21-18(22-14)23-16/h8,11,13H,2-7,9H2,1H3,(H,21,22,23)/t11?,13-/m1/s1.
What are the key properties of 14-chloro-4-ethyl-5-[(4R)-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-4-ethyl-5-[(4R)-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 421.86 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-4-ethyl-5-[(4R)-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 169422794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).