4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C34H36F2N6O4S — CID 166533220

IUPAC4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(C3=C(F)c4nc(OCC5(CN(C)C)CC5)nc(N5CC6CCC(C5)N6)c4S(=O)(=O)N3C3CC3)c12
InChIInChI=1S/C34H36F2N6O4S/c1-4-24-26(35)10-5-19-13-23(43)14-25(27(19)24)30-28(36)29-31(47(44,45)42(30)22-8-9-22)32(41-15-20-6-7-21(16-41)37-20)39-33(38-29)46-18-34(11-12-34)17-40(2)3/h1,5,10,13-14,20-22,37,43H,6-9,11-12,15-18H2,2-3H3
InChIKeyZQNNFTMDVLQQOV-UHFFFAOYSA-N
MW662.76 g/mol
LogP4.08
Rot. Bonds8

About 4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 166533220) has the molecular formula C34H36F2N6O4S and a molecular weight of 662.76 g/mol. Its IUPAC name is 4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
PubChem CID166533220
Molecular FormulaC34H36F2N6O4S
Molecular Weight662.76 g/mol
Exact Mass662.25
IUPAC Name4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(C3=C(F)c4nc(OCC5(CN(C)C)CC5)nc(N5CC6CCC(C5)N6)c4S(=O)(=O)N3C3CC3)c12
InChIInChI=1S/C34H36F2N6O4S/c1-4-24-26(35)10-5-19-13-23(43)14-25(27(19)24)30-28(36)29-31(47(44,45)42(30)22-8-9-22)32(41-15-20-6-7-21(16-41)37-20)39-33(38-29)46-18-34(11-12-34)17-40(2)3/h1,5,10,13-14,20-22,37,43H,6-9,11-12,15-18H2,2-3H3
InChIKeyZQNNFTMDVLQQOV-UHFFFAOYSA-N
XLogP4.08
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.76
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 166533220) is 4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(C3=C(F)c4nc(OCC5(CN(C)C)CC5)nc(N5CC6CCC(C5)N6)c4S(=O)(=O)N3C3CC3)c12.
What is the InChIKey of 4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The InChIKey is ZQNNFTMDVLQQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N6O4S/c1-4-24-26(35)10-5-19-13-23(43)14-25(27(19)24)30-28(36)29-31(47(44,45)42(30)22-8-9-22)32(41-15-20-6-7-21(16-41)37-20)39-33(38-29)46-18-34(11-12-34)17-40(2)3/h1,5,10,13-14,20-22,37,43H,6-9,11-12,15-18H2,2-3H3.
What are the key properties of 4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 662.76 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 166533220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).