14-chloro-5-(4-fluorocyclohexyl)-4-methyl-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

C18H21ClFN7O — CID 169422784

IUPAC14-chloro-5-(4-fluorocyclohexyl)-4-methyl-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
SMILESCc1c2c(nn1C1CCC(F)CC1)OCCCn1nc(Cl)c3cnc(nc31)N2
InChIInChI=1S/C18H21ClFN7O/c1-10-14-17(25-27(10)12-5-3-11(20)4-6-12)28-8-2-7-26-16-13(15(19)24-26)9-21-18(22-14)23-16/h9,11-12H,2-8H2,1H3,(H,21,22,23)
InChIKeyKRPRFZSKWWIZNP-UHFFFAOYSA-N
MW405.87 g/mol
LogP3.96
Rot. Bonds1

About 14-chloro-5-(4-fluorocyclohexyl)-4-methyl-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-(4-fluorocyclohexyl)-4-methyl-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 169422784) has the molecular formula C18H21ClFN7O and a molecular weight of 405.87 g/mol. Its IUPAC name is 14-chloro-5-(4-fluorocyclohexyl)-4-methyl-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-(4-fluorocyclohexyl)-4-methyl-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 CID169422784
Molecular FormulaC18H21ClFN7O
Molecular Weight405.87 g/mol
Exact Mass405.15
IUPAC Name14-chloro-5-(4-fluorocyclohexyl)-4-methyl-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
SMILESCc1c2c(nn1C1CCC(F)CC1)OCCCn1nc(Cl)c3cnc(nc31)N2
InChIInChI=1S/C18H21ClFN7O/c1-10-14-17(25-27(10)12-5-3-11(20)4-6-12)28-8-2-7-26-16-13(15(19)24-26)9-21-18(22-14)23-16/h9,11-12H,2-8H2,1H3,(H,21,22,23)
InChIKeyKRPRFZSKWWIZNP-UHFFFAOYSA-N
XLogP3.96
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.87
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 14-chloro-5-(4-fluorocyclohexyl)-4-methyl-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-(4-fluorocyclohexyl)-4-methyl-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-(4-fluorocyclohexyl)-4-methyl-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 169422784) is 14-chloro-5-(4-fluorocyclohexyl)-4-methyl-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-(4-fluorocyclohexyl)-4-methyl-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-(4-fluorocyclohexyl)-4-methyl-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 Cc1c2c(nn1C1CCC(F)CC1)OCCCn1nc(Cl)c3cnc(nc31)N2.
What is the InChIKey of 14-chloro-5-(4-fluorocyclohexyl)-4-methyl-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 KRPRFZSKWWIZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN7O/c1-10-14-17(25-27(10)12-5-3-11(20)4-6-12)28-8-2-7-26-16-13(15(19)24-26)9-21-18(22-14)23-16/h9,11-12H,2-8H2,1H3,(H,21,22,23).
What are the key properties of 14-chloro-5-(4-fluorocyclohexyl)-4-methyl-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-(4-fluorocyclohexyl)-4-methyl-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 405.87 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-5-(4-fluorocyclohexyl)-4-methyl-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 169422784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).