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

C24H27ClFN5O4 — CID 68719391

About 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

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 (PubChem CID 68719391) has the molecular formula C24H27ClFN5O4 and a molecular weight of 503.96 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 68719391
• Molecular Formula: C24H27ClFN5O4
• Molecular Weight: 503.96 g/mol
• Exact Mass: 503.17
• IUPAC Name: 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
• SMILES: Cl.O=c1ccc2ncc(F)c3c2n1CC3CN1CCO[C@@H](CNCc2cc3c(cn2)OCCO3)C1
• InChI: InChI=1S/C24H26FN5O4.ClH/c25-18-10-28-19-1-2-22(31)30-13-15(23(18)24(19)30)12-29-3-4-32-17(14-29)9-26-8-16-7-20-21(11-27-16)34-6-5-33-20;/h1-2,7,10-11,15,17,26H,3-6,8-9,12-14H2;1H/t15?,17-;/m0./s1
• InChIKey: SGLMFNQQSXMZEK-RAOUYDSVSA-N
• XLogP: 1.71
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.96
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cl.O=c1ccc2ncc(F)c3c2n1CC3CN1CCO[C@@H](CNCc2cc3c(cn2)OCCO3)C1.

What is the InChIKey of 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?

The InChIKey is SGLMFNQQSXMZEK-RAOUYDSVSA-N. The full InChI is InChI=1S/C24H26FN5O4.ClH/c25-18-10-28-19-1-2-22(31)30-13-15(23(18)24(19)30)12-29-3-4-32-17(14-29)9-26-8-16-7-20-21(11-27-16)34-6-5-33-20;/h1-2,7,10-11,15,17,26H,3-6,8-9,12-14H2;1H/t15?,17-;/m0./s1.

What are the key properties of 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?

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 has a molecular weight of 503.96 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 68719391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).