14-chloro-5-[(3R)-3-fluoro-3-methyloxan-4-yl]-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

C18H21ClFN7O2 — CID 169422791

IUPAC14-chloro-5-[(3R)-3-fluoro-3-methyloxan-4-yl]-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(nn1C1CCOC[C@]1(C)F)OCCCn1nc(Cl)c3cnc(nc31)N2
InChIInChI=1S/C18H21ClFN7O2/c1-10-13-16(25-27(10)12-4-7-28-9-18(12,2)20)29-6-3-5-26-15-11(14(19)24-26)8-21-17(22-13)23-15/h8,12H,3-7,9H2,1-2H3,(H,21,22,23)/t12?,18-/m0/s1
InChIKeyNGMIAJCMFXNRAJ-ZJFPTPTDSA-N
MW421.86 g/mol
LogP3.20
Rot. Bonds1

About 14-chloro-5-[(3R)-3-fluoro-3-methyloxan-4-yl]-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-[(3R)-3-fluoro-3-methyloxan-4-yl]-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 169422791) has the molecular formula C18H21ClFN7O2 and a molecular weight of 421.86 g/mol. Its IUPAC name is 14-chloro-5-[(3R)-3-fluoro-3-methyloxan-4-yl]-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-[(3R)-3-fluoro-3-methyloxan-4-yl]-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 CID169422791
Molecular FormulaC18H21ClFN7O2
Molecular Weight421.86 g/mol
Exact Mass421.14
IUPAC Name14-chloro-5-[(3R)-3-fluoro-3-methyloxan-4-yl]-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(nn1C1CCOC[C@]1(C)F)OCCCn1nc(Cl)c3cnc(nc31)N2
InChIInChI=1S/C18H21ClFN7O2/c1-10-13-16(25-27(10)12-4-7-28-9-18(12,2)20)29-6-3-5-26-15-11(14(19)24-26)8-21-17(22-13)23-15/h8,12H,3-7,9H2,1-2H3,(H,21,22,23)/t12?,18-/m0/s1
InChIKeyNGMIAJCMFXNRAJ-ZJFPTPTDSA-N
XLogP3.20
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 14-chloro-5-[(3R)-3-fluoro-3-methyloxan-4-yl]-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-[(3R)-3-fluoro-3-methyloxan-4-yl]-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-[(3R)-3-fluoro-3-methyloxan-4-yl]-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 169422791) is 14-chloro-5-[(3R)-3-fluoro-3-methyloxan-4-yl]-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-[(3R)-3-fluoro-3-methyloxan-4-yl]-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-[(3R)-3-fluoro-3-methyloxan-4-yl]-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(nn1C1CCOC[C@]1(C)F)OCCCn1nc(Cl)c3cnc(nc31)N2.
What is the InChIKey of 14-chloro-5-[(3R)-3-fluoro-3-methyloxan-4-yl]-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 NGMIAJCMFXNRAJ-ZJFPTPTDSA-N. The full InChI is InChI=1S/C18H21ClFN7O2/c1-10-13-16(25-27(10)12-4-7-28-9-18(12,2)20)29-6-3-5-26-15-11(14(19)24-26)8-21-17(22-13)23-15/h8,12H,3-7,9H2,1-2H3,(H,21,22,23)/t12?,18-/m0/s1.
What are the key properties of 14-chloro-5-[(3R)-3-fluoro-3-methyloxan-4-yl]-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-[(3R)-3-fluoro-3-methyloxan-4-yl]-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 421.86 g/mol, XLogP of 3.20, 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)-3-fluoro-3-methyloxan-4-yl]-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 169422791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).