(3R)-3-[[4-(6,7-dihydro-5H-thieno[3,2-b]pyran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C24H27FN4O2S — CID 24873324

IUPAC(3R)-3-[[4-(6,7-dihydro-5H-thieno[3,2-b]pyran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESO=c1ccc2ncc(F)c3c2n1C[C@H]3CN1CCC(NCc2cc3c(s2)CCCO3)CC1
InChIInChI=1S/C24H27FN4O2S/c25-18-12-27-19-3-4-22(30)29-14-15(23(18)24(19)29)13-28-7-5-16(6-8-28)26-11-17-10-20-21(32-17)2-1-9-31-20/h3-4,10,12,15-16,26H,1-2,5-9,11,13-14H2/t15-/m1/s1
InChIKeyAXBMJEGRSFPESN-OAHLLOKOSA-N
MW454.57 g/mol
LogP3.27
Rot. Bonds5

About (3R)-3-[[4-(6,7-dihydro-5H-thieno[3,2-b]pyran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

(3R)-3-[[4-(6,7-dihydro-5H-thieno[3,2-b]pyran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 24873324) has the molecular formula C24H27FN4O2S and a molecular weight of 454.57 g/mol. Its IUPAC name is (3R)-3-[[4-(6,7-dihydro-5H-thieno[3,2-b]pyran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name(3R)-3-[[4-(6,7-dihydro-5H-thieno[3,2-b]pyran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID24873324
Molecular FormulaC24H27FN4O2S
Molecular Weight454.57 g/mol
Exact Mass454.18
IUPAC Name(3R)-3-[[4-(6,7-dihydro-5H-thieno[3,2-b]pyran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESO=c1ccc2ncc(F)c3c2n1C[C@H]3CN1CCC(NCc2cc3c(s2)CCCO3)CC1
InChIInChI=1S/C24H27FN4O2S/c25-18-12-27-19-3-4-22(30)29-14-15(23(18)24(19)29)13-28-7-5-16(6-8-28)26-11-17-10-20-21(32-17)2-1-9-31-20/h3-4,10,12,15-16,26H,1-2,5-9,11,13-14H2/t15-/m1/s1
InChIKeyAXBMJEGRSFPESN-OAHLLOKOSA-N
XLogP3.27
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[[4-(6,7-dihydro-5H-thieno[3,2-b]pyran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one with MolForge

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Related Compounds

(3R)-3-[[4-(2,3-dihydrofuro[2,3-c]pyridin-5-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 24872286
(3R)-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 24872164
3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 74340551
7-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-1H-pyrido[3,4-b][1,4]oxazin-2-one
CID 24872167
6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;dihydrochloride
CID 143565391
7-fluoro-6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 24873206
7-chloro-6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 24872731
3-[[(3S,4R)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-4-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 24872404
3-[[(2S)-2-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]morpholin-4-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride
CID 68719391
3-[[4-(2,3-dihydro-1H-pyrido[3,4-b][1,4]oxazin-7-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 24891049
3-[[4-(5,6-dihydrofuro[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 24891350
3-[[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;dihydrochloride
CID 25100466

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(6,7-dihydro-5H-thieno[3,2-b]pyran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The IUPAC name of (3R)-3-[[4-(6,7-dihydro-5H-thieno[3,2-b]pyran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 24873324) is (3R)-3-[[4-(6,7-dihydro-5H-thieno[3,2-b]pyran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.
What is the SMILES notation for (3R)-3-[[4-(6,7-dihydro-5H-thieno[3,2-b]pyran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The canonical SMILES for (3R)-3-[[4-(6,7-dihydro-5H-thieno[3,2-b]pyran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is O=c1ccc2ncc(F)c3c2n1C[C@H]3CN1CCC(NCc2cc3c(s2)CCCO3)CC1.
What is the InChIKey of (3R)-3-[[4-(6,7-dihydro-5H-thieno[3,2-b]pyran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is AXBMJEGRSFPESN-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H27FN4O2S/c25-18-12-27-19-3-4-22(30)29-14-15(23(18)24(19)29)13-28-7-5-16(6-8-28)26-11-17-10-20-21(32-17)2-1-9-31-20/h3-4,10,12,15-16,26H,1-2,5-9,11,13-14H2/t15-/m1/s1.
What are the key properties of (3R)-3-[[4-(6,7-dihydro-5H-thieno[3,2-b]pyran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
(3R)-3-[[4-(6,7-dihydro-5H-thieno[3,2-b]pyran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 454.57 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(6,7-dihydro-5H-thieno[3,2-b]pyran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 24873324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).