(3S)-3-[[(3S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C25H28FN5O4 — CID 23634054

IUPAC(3S)-3-[[(3S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESO=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CN1CCC[C@@H](CNCc2cc3c(cn2)OCCO3)C1
InChIInChI=1S/C25H28FN5O4/c26-18-11-29-19-3-4-22(32)31-15-25(33,23(18)24(19)31)14-30-5-1-2-16(13-30)9-27-10-17-8-20-21(12-28-17)35-7-6-34-20/h3-4,8,11-12,16,27,33H,1-2,5-7,9-10,13-15H2/t16-,25-/m0/s1
InChIKeyKOBIBPUAGAZSOZ-LMKMVOKYSA-N
MW481.53 g/mol
LogP1.40
Rot. Bonds6

About (3S)-3-[[(3S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

(3S)-3-[[(3S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 23634054) has the molecular formula C25H28FN5O4 and a molecular weight of 481.53 g/mol. Its IUPAC name is (3S)-3-[[(3S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name(3S)-3-[[(3S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID23634054
Molecular FormulaC25H28FN5O4
Molecular Weight481.53 g/mol
Exact Mass481.21
IUPAC Name(3S)-3-[[(3S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESO=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CN1CCC[C@@H](CNCc2cc3c(cn2)OCCO3)C1
InChIInChI=1S/C25H28FN5O4/c26-18-11-29-19-3-4-22(32)31-15-25(33,23(18)24(19)31)14-30-5-1-2-16(13-30)9-27-10-17-8-20-21(12-28-17)35-7-6-34-20/h3-4,8,11-12,16,27,33H,1-2,5-7,9-10,13-15H2/t16-,25-/m0/s1
InChIKeyKOBIBPUAGAZSOZ-LMKMVOKYSA-N
XLogP1.40
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[[(3S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one with MolForge

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Launch Full Analysis

Related Compounds

(S)-4-((4-(((2,3-Dihydro-[1,4]dioxino[2,3-C]pyridin-7-Yl)methyl)amino)piperidin-1-Yl)methyl)-3-Fluoro-4-Hydroxy-4h-Pyrrolo[3,2,1-De][1,5]naphthyridin-7(5h)-One
CID 23633343
1-(2-{4-[(2,3-Dihydro[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)amino]piperidin-1-yl}ethyl)-7-methoxyquinolin-2(1H)-one
CID 11983362
3-[[4-(2,3-Dihydro-[1,4]dioxino[2,3-c]pyridin-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 16658873
5-Chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride
CID 44529418
1-[2-[4-(2,3-Dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-1,6-naphthyridin-2-one
CID 56834578
6-[[[1-[[(3R)-5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one
CID 118736665
(3R)-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 118736667
3-[[5-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 168281593
(3R)-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 23633342
(3S)-3-[[(2S)-2-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]morpholin-4-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 23634055
(3S)-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-5,10-difluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 23634277
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The IUPAC name of (3S)-3-[[(3S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 23634054) is (3S)-3-[[(3S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.
What is the SMILES notation for (3S)-3-[[(3S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The canonical SMILES for (3S)-3-[[(3S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CN1CCC[C@@H](CNCc2cc3c(cn2)OCCO3)C1.
What is the InChIKey of (3S)-3-[[(3S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is KOBIBPUAGAZSOZ-LMKMVOKYSA-N. The full InChI is InChI=1S/C25H28FN5O4/c26-18-11-29-19-3-4-22(32)31-15-25(33,23(18)24(19)31)14-30-5-1-2-16(13-30)9-27-10-17-8-20-21(12-28-17)35-7-6-34-20/h3-4,8,11-12,16,27,33H,1-2,5-7,9-10,13-15H2/t16-,25-/m0/s1.
What are the key properties of (3S)-3-[[(3S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
(3S)-3-[[(3S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 481.53 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 23634054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).