14-chloro-4-methyl-5-[(3S,4R)-3-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

C18H22ClN7O2 — CID 169422781

IUPAC14-chloro-4-methyl-5-[(3S,4R)-3-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
SMILESCc1c2c(nn1[C@@H]1CCOC[C@H]1C)OCCCn1nc(Cl)c3cnc(nc31)N2
InChIInChI=1S/C18H22ClN7O2/c1-10-9-27-7-4-13(10)26-11(2)14-17(24-26)28-6-3-5-25-16-12(15(19)23-25)8-20-18(21-14)22-16/h8,10,13H,3-7,9H2,1-2H3,(H,20,21,22)/t10-,13-/m1/s1
InChIKeyHULLTRDAGVTWLT-ZWNOBZJWSA-N
MW403.87 g/mol
LogP3.11
Rot. Bonds1

About 14-chloro-4-methyl-5-[(3S,4R)-3-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-4-methyl-5-[(3S,4R)-3-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 169422781) has the molecular formula C18H22ClN7O2 and a molecular weight of 403.87 g/mol. Its IUPAC name is 14-chloro-4-methyl-5-[(3S,4R)-3-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-4-methyl-5-[(3S,4R)-3-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 CID169422781
Molecular FormulaC18H22ClN7O2
Molecular Weight403.87 g/mol
Exact Mass403.15
IUPAC Name14-chloro-4-methyl-5-[(3S,4R)-3-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
SMILESCc1c2c(nn1[C@@H]1CCOC[C@H]1C)OCCCn1nc(Cl)c3cnc(nc31)N2
InChIInChI=1S/C18H22ClN7O2/c1-10-9-27-7-4-13(10)26-11(2)14-17(24-26)28-6-3-5-25-16-12(15(19)23-25)8-20-18(21-14)22-16/h8,10,13H,3-7,9H2,1-2H3,(H,20,21,22)/t10-,13-/m1/s1
InChIKeyHULLTRDAGVTWLT-ZWNOBZJWSA-N
XLogP3.11
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 14-chloro-4-methyl-5-[(3S,4R)-3-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-4-methyl-5-[(3S,4R)-3-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-4-methyl-5-[(3S,4R)-3-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 169422781) is 14-chloro-4-methyl-5-[(3S,4R)-3-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-4-methyl-5-[(3S,4R)-3-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-4-methyl-5-[(3S,4R)-3-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 Cc1c2c(nn1[C@@H]1CCOC[C@H]1C)OCCCn1nc(Cl)c3cnc(nc31)N2.
What is the InChIKey of 14-chloro-4-methyl-5-[(3S,4R)-3-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 HULLTRDAGVTWLT-ZWNOBZJWSA-N. The full InChI is InChI=1S/C18H22ClN7O2/c1-10-9-27-7-4-13(10)26-11(2)14-17(24-26)28-6-3-5-25-16-12(15(19)23-25)8-20-18(21-14)22-16/h8,10,13H,3-7,9H2,1-2H3,(H,20,21,22)/t10-,13-/m1/s1.
What are the key properties of 14-chloro-4-methyl-5-[(3S,4R)-3-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-4-methyl-5-[(3S,4R)-3-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 403.87 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-4-methyl-5-[(3S,4R)-3-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 169422781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).