4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide

C28H23FN4O4S — CID 167626544

IUPAC4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CN3C(=O)c4sccc4CC(=O)C3Cc3ccccn3)c(F)c2)nc1
InChIInChI=1S/C28H23FN4O4S/c1-37-21-7-8-25(31-15-21)32-27(35)18-5-6-19(22(29)12-18)16-33-23(14-20-4-2-3-10-30-20)24(34)13-17-9-11-38-26(17)28(33)36/h2-12,15,23H,13-14,16H2,1H3,(H,31,32,35)
InChIKeyNEJXBMGTTLTLSK-UHFFFAOYSA-N
MW530.58 g/mol
LogP4.32
Rot. Bonds7

About 4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide

4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide (PubChem CID 167626544) has the molecular formula C28H23FN4O4S and a molecular weight of 530.58 g/mol. Its IUPAC name is 4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide
PubChem CID167626544
Molecular FormulaC28H23FN4O4S
Molecular Weight530.58 g/mol
Exact Mass530.14
IUPAC Name4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CN3C(=O)c4sccc4CC(=O)C3Cc3ccccn3)c(F)c2)nc1
InChIInChI=1S/C28H23FN4O4S/c1-37-21-7-8-25(31-15-21)32-27(35)18-5-6-19(22(29)12-18)16-33-23(14-20-4-2-3-10-30-20)24(34)13-17-9-11-38-26(17)28(33)36/h2-12,15,23H,13-14,16H2,1H3,(H,31,32,35)
InChIKeyNEJXBMGTTLTLSK-UHFFFAOYSA-N
XLogP4.32
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide?
The IUPAC name of 4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide (CID 167626544) is 4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide?
The canonical SMILES for 4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide is COc1ccc(NC(=O)c2ccc(CN3C(=O)c4sccc4CC(=O)C3Cc3ccccn3)c(F)c2)nc1.
What is the InChIKey of 4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide?
The InChIKey is NEJXBMGTTLTLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O4S/c1-37-21-7-8-25(31-15-21)32-27(35)18-5-6-19(22(29)12-18)16-33-23(14-20-4-2-3-10-30-20)24(34)13-17-9-11-38-26(17)28(33)36/h2-12,15,23H,13-14,16H2,1H3,(H,31,32,35).
What are the key properties of 4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide?
4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide has a molecular weight of 530.58 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-(5-methoxy-2-pyridinyl)benzamide is sourced from PubChem (CID 167626544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).