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

C30H31F2N5O2 — CID 169152948

IUPAC6,7-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
SMILESCc1cc(CN(Cc2cn3c4c(c(F)c(F)cc4c2=O)OCC3C)[C@H]2CCCN(c3cccnc3)C2)ccn1
InChIInChI=1S/C30H31F2N5O2/c1-19-11-21(7-9-34-19)14-36(24-6-4-10-35(17-24)23-5-3-8-33-13-23)15-22-16-37-20(2)18-39-30-27(32)26(31)12-25(28(30)37)29(22)38/h3,5,7-9,11-13,16,20,24H,4,6,10,14-15,17-18H2,1-2H3/t20?,24-/m0/s1
InChIKeyHNFXWHRKIBEKER-JWIMYKKASA-N
MW531.61 g/mol
LogP5.00
Rot. Bonds6

About 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

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 (PubChem CID 169152948) has the molecular formula C30H31F2N5O2 and a molecular weight of 531.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,7-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
PubChem CID169152948
Molecular FormulaC30H31F2N5O2
Molecular Weight531.61 g/mol
Exact Mass531.24
IUPAC Name6,7-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
SMILESCc1cc(CN(Cc2cn3c4c(c(F)c(F)cc4c2=O)OCC3C)[C@H]2CCCN(c3cccnc3)C2)ccn1
InChIInChI=1S/C30H31F2N5O2/c1-19-11-21(7-9-34-19)14-36(24-6-4-10-35(17-24)23-5-3-8-33-13-23)15-22-16-37-20(2)18-39-30-27(32)26(31)12-25(28(30)37)29(22)38/h3,5,7-9,11-13,16,20,24H,4,6,10,14-15,17-18H2,1-2H3/t20?,24-/m0/s1
InChIKeyHNFXWHRKIBEKER-JWIMYKKASA-N
XLogP5.00
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-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
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
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-methoxy-4-pyridinyl)methyl-(1-pyridin-3-ylpiperidin-3-yl)amino]methyl]quinolin-4-one
CID 155406336
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CN(Cc2cn3c4c(c(F)c(F)cc4c2=O)OCC3C)[C@H]2CCCN(c3cccnc3)C2)ccn1.
What is the InChIKey of 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?
The InChIKey is HNFXWHRKIBEKER-JWIMYKKASA-N. The full InChI is InChI=1S/C30H31F2N5O2/c1-19-11-21(7-9-34-19)14-36(24-6-4-10-35(17-24)23-5-3-8-33-13-23)15-22-16-37-20(2)18-39-30-27(32)26(31)12-25(28(30)37)29(22)38/h3,5,7-9,11-13,16,20,24H,4,6,10,14-15,17-18H2,1-2H3/t20?,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 531.61 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-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 is sourced from PubChem (CID 169152948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).