5-fluoro-3-[[(2S)-2-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]morpholin-4-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride

C23H25ClFN5O3S — CID 68682891

IUPAC5-fluoro-3-[[(2S)-2-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]morpholin-4-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride
SMILESCl.O=c1ccc2ncc(F)c3c2n1CC3CN1CCO[C@@H](CNCc2cc3c(cn2)OCS3)C1
InChIInChI=1S/C23H24FN5O3S.ClH/c24-17-8-27-18-1-2-21(30)29-11-14(22(17)23(18)29)10-28-3-4-31-16(12-28)7-25-6-15-5-20-19(9-26-15)32-13-33-20;/h1-2,5,8-9,14,16,25H,3-4,6-7,10-13H2;1H/t14?,16-;/m0./s1
InChIKeyVYESVHXRQPNCQO-OIBOYYEISA-N
MW506.00 g/mol
LogP2.38
Rot. Bonds6

About 5-fluoro-3-[[(2S)-2-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]morpholin-4-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride

5-fluoro-3-[[(2S)-2-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]morpholin-4-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride (PubChem CID 68682891) has the molecular formula C23H25ClFN5O3S and a molecular weight of 506.00 g/mol. Its IUPAC name is 5-fluoro-3-[[(2S)-2-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]morpholin-4-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride.

Molecular Properties

Compound Name5-fluoro-3-[[(2S)-2-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]morpholin-4-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride
PubChem CID68682891
Molecular FormulaC23H25ClFN5O3S
Molecular Weight506.00 g/mol
Exact Mass505.14
IUPAC Name5-fluoro-3-[[(2S)-2-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]morpholin-4-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride
SMILESCl.O=c1ccc2ncc(F)c3c2n1CC3CN1CCO[C@@H](CNCc2cc3c(cn2)OCS3)C1
InChIInChI=1S/C23H24FN5O3S.ClH/c24-17-8-27-18-1-2-21(30)29-11-14(22(17)23(18)29)10-28-3-4-31-16(12-28)7-25-6-15-5-20-19(9-26-15)32-13-33-20;/h1-2,5,8-9,14,16,25H,3-4,6-7,10-13H2;1H/t14?,16-;/m0./s1
InChIKeyVYESVHXRQPNCQO-OIBOYYEISA-N
XLogP2.38
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.00
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-fluoro-3-[[(2S)-2-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]morpholin-4-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride with MolForge

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Related Compounds

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-[[(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
(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
(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
(2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]methyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
CID 25104215
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
(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
3-[[(4S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 70831029
(3R)-5-fluoro-3-[[4-[2-hydroxy-2-([1,3]oxathiolo[5,4-c]pyridin-6-yl)ethyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 91800558
3-(aminomethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 67134330
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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[(2S)-2-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]morpholin-4-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride?
The IUPAC name of 5-fluoro-3-[[(2S)-2-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]morpholin-4-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride (CID 68682891) is 5-fluoro-3-[[(2S)-2-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]morpholin-4-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride.
What is the SMILES notation for 5-fluoro-3-[[(2S)-2-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]morpholin-4-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride?
The canonical SMILES for 5-fluoro-3-[[(2S)-2-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]morpholin-4-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride is Cl.O=c1ccc2ncc(F)c3c2n1CC3CN1CCO[C@@H](CNCc2cc3c(cn2)OCS3)C1.
What is the InChIKey of 5-fluoro-3-[[(2S)-2-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]morpholin-4-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride?
The InChIKey is VYESVHXRQPNCQO-OIBOYYEISA-N. The full InChI is InChI=1S/C23H24FN5O3S.ClH/c24-17-8-27-18-1-2-21(30)29-11-14(22(17)23(18)29)10-28-3-4-31-16(12-28)7-25-6-15-5-20-19(9-26-15)32-13-33-20;/h1-2,5,8-9,14,16,25H,3-4,6-7,10-13H2;1H/t14?,16-;/m0./s1.
What are the key properties of 5-fluoro-3-[[(2S)-2-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]morpholin-4-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride?
5-fluoro-3-[[(2S)-2-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]morpholin-4-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride has a molecular weight of 506.00 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[(2S)-2-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]morpholin-4-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one;hydrochloride is sourced from PubChem (CID 68682891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).