[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

C26H27F4N3O3 — CID 177182712

IUPAC[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
SMILESCO[C@@H]1CCCc2[nH]c3ncc(F)c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)c3c2C1
InChIInChI=1S/C26H27F4N3O3/c1-35-18-3-2-4-21-19(13-18)23-22(20(27)14-31-24(23)32-21)15-9-11-33(12-10-15)25(34)16-5-7-17(8-6-16)36-26(28,29)30/h5-8,14-15,18H,2-4,9-13H2,1H3,(H,31,32)/t18-/m1/s1
InChIKeyNOGOIXLOXQZHSF-GOSISDBHSA-N
MW505.51 g/mol
LogP5.51
Rot. Bonds4

About [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

[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 (PubChem CID 177182712) has the molecular formula C26H27F4N3O3 and a molecular weight of 505.51 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID177182712
Molecular FormulaC26H27F4N3O3
Molecular Weight505.51 g/mol
Exact Mass505.20
IUPAC Name[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
SMILESCO[C@@H]1CCCc2[nH]c3ncc(F)c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)c3c2C1
InChIInChI=1S/C26H27F4N3O3/c1-35-18-3-2-4-21-19(13-18)23-22(20(27)14-31-24(23)32-21)15-9-11-33(12-10-15)25(34)16-5-7-17(8-6-16)36-26(28,29)30/h5-8,14-15,18H,2-4,9-13H2,1H3,(H,31,32)/t18-/m1/s1
InChIKeyNOGOIXLOXQZHSF-GOSISDBHSA-N
XLogP5.51
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.51
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [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 with MolForge

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Related Compounds

[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-(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
[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-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
[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-[(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
[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
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[(12S)-4-fluoro-12-methoxy-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]methanone
CID 177182940
[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-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 162749049

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CO[C@@H]1CCCc2[nH]c3ncc(F)c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)c3c2C1.
What is the InChIKey of [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?
The InChIKey is NOGOIXLOXQZHSF-GOSISDBHSA-N. The full InChI is InChI=1S/C26H27F4N3O3/c1-35-18-3-2-4-21-19(13-18)23-22(20(27)14-31-24(23)32-21)15-9-11-33(12-10-15)25(34)16-5-7-17(8-6-16)36-26(28,29)30/h5-8,14-15,18H,2-4,9-13H2,1H3,(H,31,32)/t18-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 505.51 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 177182712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).