4-[2-(6-fluoro-1H-indol-4-yl)-7-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-5H-thieno[3,2-d][1,3]diazepin-4-yl]morpholine

C28H34FN5O2S — CID 143565839

IUPAC4-[2-(6-fluoro-1H-indol-4-yl)-7-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-5H-thieno[3,2-d][1,3]diazepin-4-yl]morpholine
SMILESCOCCC1CCN(Cc2cc3c(s2)CC(N2CCOCC2)=NC(c2cc(F)cc4[nH]ccc24)=N3)CC1
InChIInChI=1S/C28H34FN5O2S/c1-35-11-5-19-3-7-33(8-4-19)18-21-16-25-26(37-21)17-27(34-9-12-36-13-10-34)32-28(31-25)23-14-20(29)15-24-22(23)2-6-30-24/h2,6,14-16,19,30H,3-5,7-13,17-18H2,1H3
InChIKeyVGVWQLPCPBHFNB-UHFFFAOYSA-N
MW523.68 g/mol
LogP4.98
Rot. Bonds6

About 4-[2-(6-fluoro-1H-indol-4-yl)-7-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-5H-thieno[3,2-d][1,3]diazepin-4-yl]morpholine

4-[2-(6-fluoro-1H-indol-4-yl)-7-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-5H-thieno[3,2-d][1,3]diazepin-4-yl]morpholine (PubChem CID 143565839) has the molecular formula C28H34FN5O2S and a molecular weight of 523.68 g/mol. Its IUPAC name is 4-[2-(6-fluoro-1H-indol-4-yl)-7-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-5H-thieno[3,2-d][1,3]diazepin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-(6-fluoro-1H-indol-4-yl)-7-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-5H-thieno[3,2-d][1,3]diazepin-4-yl]morpholine
PubChem CID143565839
Molecular FormulaC28H34FN5O2S
Molecular Weight523.68 g/mol
Exact Mass523.24
IUPAC Name4-[2-(6-fluoro-1H-indol-4-yl)-7-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-5H-thieno[3,2-d][1,3]diazepin-4-yl]morpholine
SMILESCOCCC1CCN(Cc2cc3c(s2)CC(N2CCOCC2)=NC(c2cc(F)cc4[nH]ccc24)=N3)CC1
InChIInChI=1S/C28H34FN5O2S/c1-35-11-5-19-3-7-33(8-4-19)18-21-16-25-26(37-21)17-27(34-9-12-36-13-10-34)32-28(31-25)23-14-20(29)15-24-22(23)2-6-30-24/h2,6,14-16,19,30H,3-5,7-13,17-18H2,1H3
InChIKeyVGVWQLPCPBHFNB-UHFFFAOYSA-N
XLogP4.98
TPSA65.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-fluoro-1H-indol-4-yl)-7-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-5H-thieno[3,2-d][1,3]diazepin-4-yl]morpholine?
The IUPAC name of 4-[2-(6-fluoro-1H-indol-4-yl)-7-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-5H-thieno[3,2-d][1,3]diazepin-4-yl]morpholine (CID 143565839) is 4-[2-(6-fluoro-1H-indol-4-yl)-7-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-5H-thieno[3,2-d][1,3]diazepin-4-yl]morpholine.
What is the SMILES notation for 4-[2-(6-fluoro-1H-indol-4-yl)-7-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-5H-thieno[3,2-d][1,3]diazepin-4-yl]morpholine?
The canonical SMILES for 4-[2-(6-fluoro-1H-indol-4-yl)-7-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-5H-thieno[3,2-d][1,3]diazepin-4-yl]morpholine is COCCC1CCN(Cc2cc3c(s2)CC(N2CCOCC2)=NC(c2cc(F)cc4[nH]ccc24)=N3)CC1.
What is the InChIKey of 4-[2-(6-fluoro-1H-indol-4-yl)-7-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-5H-thieno[3,2-d][1,3]diazepin-4-yl]morpholine?
The InChIKey is VGVWQLPCPBHFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O2S/c1-35-11-5-19-3-7-33(8-4-19)18-21-16-25-26(37-21)17-27(34-9-12-36-13-10-34)32-28(31-25)23-14-20(29)15-24-22(23)2-6-30-24/h2,6,14-16,19,30H,3-5,7-13,17-18H2,1H3.
What are the key properties of 4-[2-(6-fluoro-1H-indol-4-yl)-7-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-5H-thieno[3,2-d][1,3]diazepin-4-yl]morpholine?
4-[2-(6-fluoro-1H-indol-4-yl)-7-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-5H-thieno[3,2-d][1,3]diazepin-4-yl]morpholine has a molecular weight of 523.68 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-fluoro-1H-indol-4-yl)-7-[[4-(2-methoxyethyl)piperidin-1-yl]methyl]-5H-thieno[3,2-d][1,3]diazepin-4-yl]morpholine is sourced from PubChem (CID 143565839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).