6,7-difluoro-2-methyl-11-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]amino]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

C29H30F2N6O2 — CID 175930367

IUPAC6,7-difluoro-2-methyl-11-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]amino]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
SMILESCc1cc(CN(Cc2cn3c4c(c(F)c(F)cc4c2=O)OCC3C)[C@H]2CCCN(c3cnccn3)C2)ccn1
InChIInChI=1S/C29H30F2N6O2/c1-18-10-20(5-6-33-18)13-36(22-4-3-9-35(16-22)25-12-32-7-8-34-25)14-21-15-37-19(2)17-39-29-26(31)24(30)11-23(27(29)37)28(21)38/h5-8,10-12,15,19,22H,3-4,9,13-14,16-17H2,1-2H3/t19?,22-/m0/s1
InChIKeyWKPNNMDRJZJVAU-BPARTEKVSA-N
MW532.60 g/mol
LogP4.40
Rot. Bonds6

About 6,7-difluoro-2-methyl-11-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]amino]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

6,7-difluoro-2-methyl-11-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]amino]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (PubChem CID 175930367) has the molecular formula C29H30F2N6O2 and a molecular weight of 532.60 g/mol. Its IUPAC name is 6,7-difluoro-2-methyl-11-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]amino]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.

Molecular Properties

Compound Name6,7-difluoro-2-methyl-11-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]amino]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
PubChem CID175930367
Molecular FormulaC29H30F2N6O2
Molecular Weight532.60 g/mol
Exact Mass532.24
IUPAC Name6,7-difluoro-2-methyl-11-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]amino]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
SMILESCc1cc(CN(Cc2cn3c4c(c(F)c(F)cc4c2=O)OCC3C)[C@H]2CCCN(c3cnccn3)C2)ccn1
InChIInChI=1S/C29H30F2N6O2/c1-18-10-20(5-6-33-18)13-36(22-4-3-9-35(16-22)25-12-32-7-8-34-25)14-21-15-37-19(2)17-39-29-26(31)24(30)11-23(27(29)37)28(21)38/h5-8,10-12,15,19,22H,3-4,9,13-14,16-17H2,1-2H3/t19?,22-/m0/s1
InChIKeyWKPNNMDRJZJVAU-BPARTEKVSA-N
XLogP4.40
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6,7-difluoro-2-methyl-11-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]amino]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one with MolForge

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Related Compounds

6,7-difluoro-2-methyl-11-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyridin-3-ylpiperidin-3-yl]amino]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 169152948
11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-6-hydroxy-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 175930371
11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-pyridin-4-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 175930395
7-fluoro-11-[[(2-methoxy-4-pyridinyl)methyl-[1-[6-(methylamino)-3-pyridinyl]piperidin-3-yl]amino]methyl]-2-methyl-6-[methyl(piperidin-3-yl)amino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 169153261
3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-methyl-8,11,13-trioxa-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),3,9(16),10(14)-tetraen-2-one
CID 169152748
5-[[11-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]-methylamino]pentanal
CID 169153214
7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyridin-3-ylpiperidin-3-yl]amino]methyl]quinolin-4-one;sulfane
CID 167591991
11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7,8-difluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one
CID 170241296
6-fluoro-11-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 176762526
7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1,8-naphthyridin-4-one
CID 155388648
6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-11-[[(2-methoxy-4-pyridinyl)methyl-[1-[6-(methylamino)-3-pyridinyl]piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one
CID 169153180
3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-(oxetan-3-yl)quinolin-4-one
CID 155405895

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-2-methyl-11-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]amino]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The IUPAC name of 6,7-difluoro-2-methyl-11-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]amino]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (CID 175930367) is 6,7-difluoro-2-methyl-11-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]amino]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.
What is the SMILES notation for 6,7-difluoro-2-methyl-11-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]amino]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The canonical SMILES for 6,7-difluoro-2-methyl-11-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]amino]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is Cc1cc(CN(Cc2cn3c4c(c(F)c(F)cc4c2=O)OCC3C)[C@H]2CCCN(c3cnccn3)C2)ccn1.
What is the InChIKey of 6,7-difluoro-2-methyl-11-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]amino]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The InChIKey is WKPNNMDRJZJVAU-BPARTEKVSA-N. The full InChI is InChI=1S/C29H30F2N6O2/c1-18-10-20(5-6-33-18)13-36(22-4-3-9-35(16-22)25-12-32-7-8-34-25)14-21-15-37-19(2)17-39-29-26(31)24(30)11-23(27(29)37)28(21)38/h5-8,10-12,15,19,22H,3-4,9,13-14,16-17H2,1-2H3/t19?,22-/m0/s1.
What are the key properties of 6,7-difluoro-2-methyl-11-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]amino]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
6,7-difluoro-2-methyl-11-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]amino]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one has a molecular weight of 532.60 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-2-methyl-11-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]amino]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is sourced from PubChem (CID 175930367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).