(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

C17H23ClFN7O — CID 155387104

IUPAC(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
SMILESCc1c2c(nn1C1CCNCC1F)OCC[C@@H](C)Nc1nc(ncc1Cl)N2
InChIInChI=1S/C17H23ClFN7O/c1-9-4-6-27-16-14(23-17-21-7-11(18)15(22-9)24-17)10(2)26(25-16)13-3-5-20-8-12(13)19/h7,9,12-13,20H,3-6,8H2,1-2H3,(H2,21,22,23,24)/t9-,12?,13?/m1/s1
InChIKeyOPTNHBVHWOMEHP-UHEGKEBESA-N
MW395.87 g/mol
LogP2.83
Rot. Bonds1

About (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

(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 (PubChem CID 155387104) has the molecular formula C17H23ClFN7O and a molecular weight of 395.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155387104
Molecular FormulaC17H23ClFN7O
Molecular Weight395.87 g/mol
Exact Mass395.16
IUPAC Name(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
SMILESCc1c2c(nn1C1CCNCC1F)OCC[C@@H](C)Nc1nc(ncc1Cl)N2
InChIInChI=1S/C17H23ClFN7O/c1-9-4-6-27-16-14(23-17-21-7-11(18)15(22-9)24-17)10(2)26(25-16)13-3-5-20-8-12(13)19/h7,9,12-13,20H,3-6,8H2,1-2H3,(H2,21,22,23,24)/t9-,12?,13?/m1/s1
InChIKeyOPTNHBVHWOMEHP-UHEGKEBESA-N
XLogP2.83
TPSA88.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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-[3-fluoro-1-(2-methoxyethyl)piperidin-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 137418259
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-4,11-dimethyl-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 155397824
2-(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)-2-methylpropanenitrile
CID 155397743
(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
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
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)-14-chloro-4-(methoxymethyl)-11-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 137418432
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-[(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-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c2c(nn1C1CCNCC1F)OCC[C@@H](C)Nc1nc(ncc1Cl)N2.
What is the InChIKey of (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?
The InChIKey is OPTNHBVHWOMEHP-UHEGKEBESA-N. The full InChI is InChI=1S/C17H23ClFN7O/c1-9-4-6-27-16-14(23-17-21-7-11(18)15(22-9)24-17)10(2)26(25-16)13-3-5-20-8-12(13)19/h7,9,12-13,20H,3-6,8H2,1-2H3,(H2,21,22,23,24)/t9-,12?,13?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 395.87 g/mol, XLogP of 2.83, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155387104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).