14-chloro-4-methyl-5-[(3S)-oxan-3-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 169284177

IUPAC14-chloro-4-methyl-5-[(3S)-oxan-3-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]1CCCOC1)OCCCn1nc(Cl)c3cnc(nc31)N2
InChIInChI=1S/C17H20ClN7O2/c1-10-13-16(23-25(10)11-4-2-6-26-9-11)27-7-3-5-24-15-12(14(18)22-24)8-19-17(20-13)21-15/h8,11H,2-7,9H2,1H3,(H,19,20,21)/t11-/m0/s1
InChIKeyVVXMSLYSMGFSGG-NSHDSACASA-N
MW389.85 g/mol
LogP2.86
Rot. Bonds1

About 14-chloro-4-methyl-5-[(3S)-oxan-3-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)-oxan-3-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 169284177) has the molecular formula C17H20ClN7O2 and a molecular weight of 389.85 g/mol. Its IUPAC name is 14-chloro-4-methyl-5-[(3S)-oxan-3-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)-oxan-3-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 CID169284177
Molecular FormulaC17H20ClN7O2
Molecular Weight389.85 g/mol
Exact Mass389.14
IUPAC Name14-chloro-4-methyl-5-[(3S)-oxan-3-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]1CCCOC1)OCCCn1nc(Cl)c3cnc(nc31)N2
InChIInChI=1S/C17H20ClN7O2/c1-10-13-16(23-25(10)11-4-2-6-26-9-11)27-7-3-5-24-15-12(14(18)22-24)8-19-17(20-13)21-15/h8,11H,2-7,9H2,1H3,(H,19,20,21)/t11-/m0/s1
InChIKeyVVXMSLYSMGFSGG-NSHDSACASA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 14-chloro-4-methyl-5-[(3S)-oxan-3-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)-oxan-3-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)-oxan-3-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 169284177) is 14-chloro-4-methyl-5-[(3S)-oxan-3-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)-oxan-3-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)-oxan-3-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]1CCCOC1)OCCCn1nc(Cl)c3cnc(nc31)N2.
What is the InChIKey of 14-chloro-4-methyl-5-[(3S)-oxan-3-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 VVXMSLYSMGFSGG-NSHDSACASA-N. The full InChI is InChI=1S/C17H20ClN7O2/c1-10-13-16(23-25(10)11-4-2-6-26-9-11)27-7-3-5-24-15-12(14(18)22-24)8-19-17(20-13)21-15/h8,11H,2-7,9H2,1H3,(H,19,20,21)/t11-/m0/s1.
What are the key properties of 14-chloro-4-methyl-5-[(3S)-oxan-3-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)-oxan-3-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 2.86, 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)-oxan-3-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 169284177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).