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

C19H22ClN7O2 — CID 169284157

IUPAC14-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
SMILESCc1c2c(nn1[C@@H]1CCOC3(CC3)C1)OCCCn1nc(Cl)c3cnc(nc31)N2
InChIInChI=1S/C19H22ClN7O2/c1-11-14-17(25-27(11)12-3-8-29-19(9-12)4-5-19)28-7-2-6-26-16-13(15(20)24-26)10-21-18(22-14)23-16/h10,12H,2-9H2,1H3,(H,21,22,23)/t12-/m1/s1
InChIKeyWJFSBGUMWQAJGL-GFCCVEGCSA-N
MW415.89 g/mol
LogP3.39
Rot. Bonds1

About 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

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 (PubChem CID 169284157) has the molecular formula C19H22ClN7O2 and a molecular weight of 415.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-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
PubChem CID169284157
Molecular FormulaC19H22ClN7O2
Molecular Weight415.89 g/mol
Exact Mass415.15
IUPAC Name14-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
SMILESCc1c2c(nn1[C@@H]1CCOC3(CC3)C1)OCCCn1nc(Cl)c3cnc(nc31)N2
InChIInChI=1S/C19H22ClN7O2/c1-11-14-17(25-27(11)12-3-8-29-19(9-12)4-5-19)28-7-2-6-26-16-13(15(20)24-26)10-21-18(22-14)23-16/h10,12H,2-9H2,1H3,(H,21,22,23)/t12-/m1/s1
InChIKeyWJFSBGUMWQAJGL-GFCCVEGCSA-N
XLogP3.39
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.89
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 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-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-(2,6-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
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
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
(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
4-(14-chloro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaen-5-yl)cyclohexan-1-one
CID 137418578
14-chloro-5-[4,4-difluoro-1-(oxetan-3-yl)piperidin-3-yl]-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 137418564
14-chloro-4,11-dimethyl-5-(2-methyloxan-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 137418242
14-chloro-4-methyl-5-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclohexyl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 137418335
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2c(nn1[C@@H]1CCOC3(CC3)C1)OCCCn1nc(Cl)c3cnc(nc31)N2.
What is the InChIKey of 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?
The InChIKey is WJFSBGUMWQAJGL-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H22ClN7O2/c1-11-14-17(25-27(11)12-3-8-29-19(9-12)4-5-19)28-7-2-6-26-16-13(15(20)24-26)10-21-18(22-14)23-16/h10,12H,2-9H2,1H3,(H,21,22,23)/t12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 415.89 g/mol, XLogP of 3.39, 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-[(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 is sourced from PubChem (CID 169284157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).