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Methyl (9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate

C23H26FN5O6 — CID 121352337

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl (9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
SMILESCOC(=O)C1C[C@H]2CN1c1cc(F)cnc1N2C(=O)Nc1cc(OC[C@H]2COC(C)(C)O2)ccn1
InChIInChI=1S/C23H26FN5O6/c1-23(2)34-12-16(35-23)11-33-15-4-5-25-19(8-15)27-22(31)29-14-7-18(21(30)32-3)28(10-14)17-6-13(24)9-26-20(17)29/h4-6,8-9,14,16,18H,7,10-12H2,1-3H3,(H,25,27,31)/t14-,16-,18?/m0/s1
InChIKeyIJANNVDNHFDSJL-CCLCZBONSA-N
MW487.49 g/mol
LogP2.32
Rot. Bonds5

About Methyl (9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate

Methyl (9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate (PubChem CID 121352337) has the molecular formula C23H26FN5O6 and a molecular weight of 487.49 g/mol. Its IUPAC name is methyl (9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate.

Molecular Properties

Compound NameMethyl (9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
PubChem CID121352337
Molecular FormulaC23H26FN5O6
Molecular Weight487.49 g/mol
Exact Mass487.19
IUPAC Namemethyl (9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
SMILESCOC(=O)C1C[C@H]2CN1c1cc(F)cnc1N2C(=O)Nc1cc(OC[C@H]2COC(C)(C)O2)ccn1
InChIInChI=1S/C23H26FN5O6/c1-23(2)34-12-16(35-23)11-33-15-4-5-25-19(8-15)27-22(31)29-14-7-18(21(30)32-3)28(10-14)17-6-13(24)9-26-20(17)29/h4-6,8-9,14,16,18H,7,10-12H2,1-3H3,(H,25,27,31)/t14-,16-,18?/m0/s1
InChIKeyIJANNVDNHFDSJL-CCLCZBONSA-N
XLogP2.32
TPSA115.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze Methyl (9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Methyl (9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?
The IUPAC name of Methyl (9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate (CID 121352337) is methyl (9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate.
What is the SMILES notation for Methyl (9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?
The canonical SMILES for Methyl (9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate is COC(=O)C1C[C@H]2CN1c1cc(F)cnc1N2C(=O)Nc1cc(OC[C@H]2COC(C)(C)O2)ccn1.
What is the InChIKey of Methyl (9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?
The InChIKey is IJANNVDNHFDSJL-CCLCZBONSA-N. The full InChI is InChI=1S/C23H26FN5O6/c1-23(2)34-12-16(35-23)11-33-15-4-5-25-19(8-15)27-22(31)29-14-7-18(21(30)32-3)28(10-14)17-6-13(24)9-26-20(17)29/h4-6,8-9,14,16,18H,7,10-12H2,1-3H3,(H,25,27,31)/t14-,16-,18?/m0/s1.
What are the key properties of Methyl (9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?
Methyl (9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate has a molecular weight of 487.49 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl (9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate is sourced from PubChem (CID 121352337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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