[4-[(3S,8R)-13-fluoro-6-oxa-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-12-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

C27H27F4N3O3 — CID 177183018

IUPAC[4-[(3S,8R)-13-fluoro-6-oxa-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-12-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2c(F)cnc3[nH]c4c(c23)C[C@H]2COCC[C@@H]2C4)CC1
InChIInChI=1S/C27H27F4N3O3/c28-21-13-32-25-24(20-11-18-14-36-10-7-17(18)12-22(20)33-25)23(21)15-5-8-34(9-6-15)26(35)16-1-3-19(4-2-16)37-27(29,30)31/h1-4,13,15,17-18H,5-12,14H2,(H,32,33)/t17-,18+/m1/s1
InChIKeyQLMWTENRETWUHW-MSOLQXFVSA-N
MW517.52 g/mol
LogP5.37
Rot. Bonds3

About [4-[(3S,8R)-13-fluoro-6-oxa-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-12-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

[4-[(3S,8R)-13-fluoro-6-oxa-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-12-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 177183018) has the molecular formula C27H27F4N3O3 and a molecular weight of 517.52 g/mol. Its IUPAC name is [4-[(3S,8R)-13-fluoro-6-oxa-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-12-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[(3S,8R)-13-fluoro-6-oxa-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-12-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID177183018
Molecular FormulaC27H27F4N3O3
Molecular Weight517.52 g/mol
Exact Mass517.20
IUPAC Name[4-[(3S,8R)-13-fluoro-6-oxa-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-12-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2c(F)cnc3[nH]c4c(c23)C[C@H]2COCC[C@@H]2C4)CC1
InChIInChI=1S/C27H27F4N3O3/c28-21-13-32-25-24(20-11-18-14-36-10-7-17(18)12-22(20)33-25)23(21)15-5-8-34(9-6-15)26(35)16-1-3-19(4-2-16)37-27(29,30)31/h1-4,13,15,17-18H,5-12,14H2,(H,32,33)/t17-,18+/m1/s1
InChIKeyQLMWTENRETWUHW-MSOLQXFVSA-N
XLogP5.37
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.52
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[(3S,8R)-13-fluoro-6-oxa-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-12-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone with MolForge

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Related Compounds

[4-[(2R,7R)-15-fluoro-5-oxa-11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-16-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 177183127
[4-[4-fluoro-12-(oxetan-3-yl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 177183005
[4-[(1R,12S)-7-fluoro-3,5-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraen-8-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 177182750
[4-[(1R,12R)-7-fluoro-3,5-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraen-8-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 177182744
[4-[(6S)-6-(cyclopropylamino)-3-fluoro-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 177183200
[4-[(6S)-3-fluoro-6-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 177182942
[4-[(13R)-4-fluoro-13-methoxy-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 177182712
[4-[(6S)-3-fluoro-6-(2-fluoroethylamino)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 177182721
[4-(13-cyclopropyl-4-fluoro-6,8,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 177183069
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[(3S,8S)-13-fluoro-6,15,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-12-yl]piperidin-1-yl]methanone
CID 177182765
4-fluoro-3-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-6,8,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-13-one
CID 177182745
[2-amino-4-(trifluoromethoxy)phenyl]-[4-(12-fluoro-4-oxa-8,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl)piperidin-1-yl]methanone
CID 177182876

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,8R)-13-fluoro-6-oxa-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-12-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[(3S,8R)-13-fluoro-6-oxa-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-12-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 177183018) is [4-[(3S,8R)-13-fluoro-6-oxa-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-12-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[(3S,8R)-13-fluoro-6-oxa-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-12-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[(3S,8R)-13-fluoro-6-oxa-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-12-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is O=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2c(F)cnc3[nH]c4c(c23)C[C@H]2COCC[C@@H]2C4)CC1.
What is the InChIKey of [4-[(3S,8R)-13-fluoro-6-oxa-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-12-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is QLMWTENRETWUHW-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H27F4N3O3/c28-21-13-32-25-24(20-11-18-14-36-10-7-17(18)12-22(20)33-25)23(21)15-5-8-34(9-6-15)26(35)16-1-3-19(4-2-16)37-27(29,30)31/h1-4,13,15,17-18H,5-12,14H2,(H,32,33)/t17-,18+/m1/s1.
What are the key properties of [4-[(3S,8R)-13-fluoro-6-oxa-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-12-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[4-[(3S,8R)-13-fluoro-6-oxa-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-12-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 517.52 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S,8R)-13-fluoro-6-oxa-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-12-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 177183018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).