14-chloro-5-[(4R)-3,3-difluorooxan-4-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

C16H19ClF2N6O2 — CID 155649502

IUPAC14-chloro-5-[(4R)-3,3-difluorooxan-4-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
SMILESCc1c2c(nn1[C@@H]1CCOCC1(F)F)OCCCNc1nc(ncc1Cl)N2
InChIInChI=1S/C16H19ClF2N6O2/c1-9-12-14(24-25(9)11-3-6-26-8-16(11,18)19)27-5-2-4-20-13-10(17)7-21-15(22-12)23-13/h7,11H,2-6,8H2,1H3,(H2,20,21,22,23)/t11-/m1/s1
InChIKeyLGSNBMPNLRQMSY-LLVKDONJSA-N
MW400.82 g/mol
LogP3.17
Rot. Bonds1

About 14-chloro-5-[(4R)-3,3-difluorooxan-4-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

14-chloro-5-[(4R)-3,3-difluorooxan-4-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 (PubChem CID 155649502) has the molecular formula C16H19ClF2N6O2 and a molecular weight of 400.82 g/mol. Its IUPAC name is 14-chloro-5-[(4R)-3,3-difluorooxan-4-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.

Molecular Properties

Compound Name14-chloro-5-[(4R)-3,3-difluorooxan-4-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
PubChem CID155649502
Molecular FormulaC16H19ClF2N6O2
Molecular Weight400.82 g/mol
Exact Mass400.12
IUPAC Name14-chloro-5-[(4R)-3,3-difluorooxan-4-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
SMILESCc1c2c(nn1[C@@H]1CCOCC1(F)F)OCCCNc1nc(ncc1Cl)N2
InChIInChI=1S/C16H19ClF2N6O2/c1-9-12-14(24-25(9)11-3-6-26-8-16(11,18)19)27-5-2-4-20-13-10(17)7-21-15(22-12)23-13/h7,11H,2-6,8H2,1H3,(H2,20,21,22,23)/t11-/m1/s1
InChIKeyLGSNBMPNLRQMSY-LLVKDONJSA-N
XLogP3.17
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 14-chloro-5-[(4R)-3,3-difluorooxan-4-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 with MolForge

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Related Compounds

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-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
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
14-chloro-5-(2-methoxyethyl)-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 137418340
14-chloro-10-(difluoromethoxy)-4-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 155397880
14-chloro-5-(3-methoxyphenyl)-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 137418618
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
(11R)-14-chloro-5-(3-fluoropiperidin-4-yl)-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-pentaene
CID 155387104
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
5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-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-pentaene;5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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;14-chloro-5-cyclobutyl-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-pentaene;14-chloro-5-cyclohexyl-11-(fluoromethyl)-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;14-chloro-5-cyclopentyl-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-pentaene;14-chloro-4-methyl-5-(3-piperidin-1-ylcyclobutyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 158656130
(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
(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

Frequently Asked Questions

What is the IUPAC name of 14-chloro-5-[(4R)-3,3-difluorooxan-4-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?
The IUPAC name of 14-chloro-5-[(4R)-3,3-difluorooxan-4-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 155649502) is 14-chloro-5-[(4R)-3,3-difluorooxan-4-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.
What is the SMILES notation for 14-chloro-5-[(4R)-3,3-difluorooxan-4-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?
The canonical SMILES for 14-chloro-5-[(4R)-3,3-difluorooxan-4-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 is Cc1c2c(nn1[C@@H]1CCOCC1(F)F)OCCCNc1nc(ncc1Cl)N2.
What is the InChIKey of 14-chloro-5-[(4R)-3,3-difluorooxan-4-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?
The InChIKey is LGSNBMPNLRQMSY-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19ClF2N6O2/c1-9-12-14(24-25(9)11-3-6-26-8-16(11,18)19)27-5-2-4-20-13-10(17)7-21-15(22-12)23-13/h7,11H,2-6,8H2,1H3,(H2,20,21,22,23)/t11-/m1/s1.
What are the key properties of 14-chloro-5-[(4R)-3,3-difluorooxan-4-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?
14-chloro-5-[(4R)-3,3-difluorooxan-4-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 has a molecular weight of 400.82 g/mol, XLogP of 3.17, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-5-[(4R)-3,3-difluorooxan-4-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 is sourced from PubChem (CID 155649502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).