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

C30H32F2N6O3 — CID 170241296

IUPAC11-[[[(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
SMILESCOc1cc(CN(Cc2cn3c4c(cc(F)c(F)c4c2=O)OCC3C)[C@H]2CCCN(c3ccc(N)nc3)C2)ccn1
InChIInChI=1S/C30H32F2N6O3/c1-18-17-41-24-11-23(31)28(32)27-29(24)38(18)15-20(30(27)39)14-37(13-19-7-8-34-26(10-19)40-2)22-4-3-9-36(16-22)21-5-6-25(33)35-12-21/h5-8,10-12,15,18,22H,3-4,9,13-14,16-17H2,1-2H3,(H2,33,35)/t18?,22-/m0/s1
InChIKeyIUIGTMKOBNKAPW-YSYXNDDBSA-N
MW562.62 g/mol
LogP4.29
Rot. Bonds7

About 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

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 (PubChem CID 170241296) has the molecular formula C30H32F2N6O3 and a molecular weight of 562.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-[[[(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
PubChem CID170241296
Molecular FormulaC30H32F2N6O3
Molecular Weight562.62 g/mol
Exact Mass562.25
IUPAC Name11-[[[(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
SMILESCOc1cc(CN(Cc2cn3c4c(cc(F)c(F)c4c2=O)OCC3C)[C@H]2CCCN(c3ccc(N)nc3)C2)ccn1
InChIInChI=1S/C30H32F2N6O3/c1-18-17-41-24-11-23(31)28(32)27-29(24)38(18)15-20(30(27)39)14-37(13-19-7-8-34-26(10-19)40-2)22-4-3-9-36(16-22)21-5-6-25(33)35-12-21/h5-8,10-12,15,18,22H,3-4,9,13-14,16-17H2,1-2H3,(H2,33,35)/t18?,22-/m0/s1
InChIKeyIUIGTMKOBNKAPW-YSYXNDDBSA-N
XLogP4.29
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
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
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-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
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
5,6-difluoro-10-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
CID 176762537
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
3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-[3-(methylamino)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;hydrochloride
CID 175930353
11-[[[1-(6-amino-3-pyridinyl)-3,6-dihydro-2H-pyridin-5-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-benzyl-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 169153331
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(CN(Cc2cn3c4c(cc(F)c(F)c4c2=O)OCC3C)[C@H]2CCCN(c3ccc(N)nc3)C2)ccn1.
What is the InChIKey of 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?
The InChIKey is IUIGTMKOBNKAPW-YSYXNDDBSA-N. The full InChI is InChI=1S/C30H32F2N6O3/c1-18-17-41-24-11-23(31)28(32)27-29(24)38(18)15-20(30(27)39)14-37(13-19-7-8-34-26(10-19)40-2)22-4-3-9-36(16-22)21-5-6-25(33)35-12-21/h5-8,10-12,15,18,22H,3-4,9,13-14,16-17H2,1-2H3,(H2,33,35)/t18?,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 562.62 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170241296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).