14-chloro-4-cyclopropyl-5-(oxan-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

C19H22ClN7O2 — CID 168735028

IUPAC14-chloro-4-cyclopropyl-5-(oxan-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
SMILESClc1nn2c3nc(ncc13)Nc1c(nn(C3CCOCC3)c1C1CC1)OCCC2
InChIInChI=1S/C19H22ClN7O2/c20-16-13-10-21-19-22-14-15(11-2-3-11)27(12-4-8-28-9-5-12)25-18(14)29-7-1-6-26(24-16)17(13)23-19/h10-12H,1-9H2,(H,21,22,23)
InChIKeyJPLGXJYJJARXST-UHFFFAOYSA-N
MW415.89 g/mol
LogP3.43
Rot. Bonds2

About 14-chloro-4-cyclopropyl-5-(oxan-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-cyclopropyl-5-(oxan-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 168735028) has the molecular formula C19H22ClN7O2 and a molecular weight of 415.89 g/mol. Its IUPAC name is 14-chloro-4-cyclopropyl-5-(oxan-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-cyclopropyl-5-(oxan-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 CID168735028
Molecular FormulaC19H22ClN7O2
Molecular Weight415.89 g/mol
Exact Mass415.15
IUPAC Name14-chloro-4-cyclopropyl-5-(oxan-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
SMILESClc1nn2c3nc(ncc13)Nc1c(nn(C3CCOCC3)c1C1CC1)OCCC2
InChIInChI=1S/C19H22ClN7O2/c20-16-13-10-21-19-22-14-15(11-2-3-11)27(12-4-8-28-9-5-12)25-18(14)29-7-1-6-26(24-16)17(13)23-19/h10-12H,1-9H2,(H,21,22,23)
InChIKeyJPLGXJYJJARXST-UHFFFAOYSA-N
XLogP3.43
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.89
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 14-chloro-4-cyclopropyl-5-(oxan-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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Related Compounds

14-chloro-5-[(4R)-2,2-dimethyloxan-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 169284165
14-chloro-4-methyl-5-[(7R)-4-oxaspiro[2.5]octan-7-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 169284157
14-chloro-5-[(3R,4S)-3-fluorooxan-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 169284154
14-chloro-5-(2-cyclopropyloxy-3-pyridinyl)-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 171084844
14-chloro-5-(2,6-dimethyl-3-pyridinyl)-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 171084816
(11R)-14-chloro-4-ethyl-11-methyl-5-(oxan-4-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 137418604
(11R)-4,11,14-trimethyl-5-(oxan-4-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 137418352
4,11,14-trimethyl-5-(oxan-4-yl)-8,12-dioxa-2,5,6,16,17-pentazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 142515128
6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine
CID 162716275
5-(5-fluoro-2-methoxy-3-pyridinyl)-4,14-dimethyl-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 hydrogen
CID 171084807
5-(4-ethoxybutan-2-yl)-4-methyl-14-(trifluoromethyl)-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 170114954
14-chloro-4-methyl-5-[1-(oxan-4-yl)ethyl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;einsteinium
CID 142515107

Frequently Asked Questions

What is the IUPAC name of 14-chloro-4-cyclopropyl-5-(oxan-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-cyclopropyl-5-(oxan-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 168735028) is 14-chloro-4-cyclopropyl-5-(oxan-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-cyclopropyl-5-(oxan-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-cyclopropyl-5-(oxan-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 Clc1nn2c3nc(ncc13)Nc1c(nn(C3CCOCC3)c1C1CC1)OCCC2.
What is the InChIKey of 14-chloro-4-cyclopropyl-5-(oxan-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 JPLGXJYJJARXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN7O2/c20-16-13-10-21-19-22-14-15(11-2-3-11)27(12-4-8-28-9-5-12)25-18(14)29-7-1-6-26(24-16)17(13)23-19/h10-12H,1-9H2,(H,21,22,23).
What are the key properties of 14-chloro-4-cyclopropyl-5-(oxan-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-cyclopropyl-5-(oxan-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 415.89 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-4-cyclopropyl-5-(oxan-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 168735028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).