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

C27H21FN4O3S — CID 167672813

IUPAC4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-pyridin-2-ylbenzamide
SMILESO=C(Nc1ccccn1)c1ccc(CN2C(=O)c3sccc3CC(=O)C2Cc2ccccn2)c(F)c1
InChIInChI=1S/C27H21FN4O3S/c28-21-13-18(26(34)31-24-6-2-4-11-30-24)7-8-19(21)16-32-22(15-20-5-1-3-10-29-20)23(33)14-17-9-12-36-25(17)27(32)35/h1-13,22H,14-16H2,(H,30,31,34)
InChIKeyUJLVHQXVWKUCGT-UHFFFAOYSA-N
MW500.56 g/mol
LogP4.31
Rot. Bonds6

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

4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-pyridin-2-ylbenzamide (PubChem CID 167672813) has the molecular formula C27H21FN4O3S and a molecular weight of 500.56 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-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-pyridin-2-ylbenzamide
PubChem CID167672813
Molecular FormulaC27H21FN4O3S
Molecular Weight500.56 g/mol
Exact Mass500.13
IUPAC Name4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-pyridin-2-ylbenzamide
SMILESO=C(Nc1ccccn1)c1ccc(CN2C(=O)c3sccc3CC(=O)C2Cc2ccccn2)c(F)c1
InChIInChI=1S/C27H21FN4O3S/c28-21-13-18(26(34)31-24-6-2-4-11-30-24)7-8-19(21)16-32-22(15-20-5-1-3-10-29-20)23(33)14-17-9-12-36-25(17)27(32)35/h1-13,22H,14-16H2,(H,30,31,34)
InChIKeyUJLVHQXVWKUCGT-UHFFFAOYSA-N
XLogP4.31
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-pyridin-2-ylbenzamide 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-pyridin-2-ylbenzamide?
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-pyridin-2-ylbenzamide (CID 167672813) is 4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-pyridin-2-ylbenzamide.
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-pyridin-2-ylbenzamide?
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-pyridin-2-ylbenzamide is O=C(Nc1ccccn1)c1ccc(CN2C(=O)c3sccc3CC(=O)C2Cc2ccccn2)c(F)c1.
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-pyridin-2-ylbenzamide?
The InChIKey is UJLVHQXVWKUCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O3S/c28-21-13-18(26(34)31-24-6-2-4-11-30-24)7-8-19(21)16-32-22(15-20-5-1-3-10-29-20)23(33)14-17-9-12-36-25(17)27(32)35/h1-13,22H,14-16H2,(H,30,31,34).
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-pyridin-2-ylbenzamide?
4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-3-fluoro-N-pyridin-2-ylbenzamide has a molecular weight of 500.56 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-pyridin-2-ylbenzamide is sourced from PubChem (CID 167672813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).