3-fluoro-4-[[4-methyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-ium-4-yl]methyl]-N-pyridin-2-ylbenzamide

C27H23FN5O3S+ — CID 164916601

IUPAC3-fluoro-4-[[4-methyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-ium-4-yl]methyl]-N-pyridin-2-ylbenzamide
SMILESC[N+]1(Cc2ccc(C(=O)Nc3ccccn3)cc2F)C(=O)c2sccc2NC(=O)C1Cc1ccccn1
InChIInChI=1S/C27H22FN5O3S/c1-33(16-18-9-8-17(14-20(18)28)25(34)32-23-7-3-5-12-30-23)22(15-19-6-2-4-11-29-19)26(35)31-21-10-13-37-24(21)27(33)36/h2-14,22H,15-16H2,1H3,(H-,30,31,32,34,35,36)/p+1
InChIKeyNZUWMAXOVISVJE-UHFFFAOYSA-O
MW516.58 g/mol
LogP4.28
Rot. Bonds6

About 3-fluoro-4-[[4-methyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-ium-4-yl]methyl]-N-pyridin-2-ylbenzamide

3-fluoro-4-[[4-methyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-ium-4-yl]methyl]-N-pyridin-2-ylbenzamide (PubChem CID 164916601) has the molecular formula C27H23FN5O3S+ and a molecular weight of 516.58 g/mol. Its IUPAC name is 3-fluoro-4-[[4-methyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-ium-4-yl]methyl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name3-fluoro-4-[[4-methyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-ium-4-yl]methyl]-N-pyridin-2-ylbenzamide
PubChem CID164916601
Molecular FormulaC27H23FN5O3S+
Molecular Weight516.58 g/mol
Exact Mass516.15
IUPAC Name3-fluoro-4-[[4-methyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-ium-4-yl]methyl]-N-pyridin-2-ylbenzamide
SMILESC[N+]1(Cc2ccc(C(=O)Nc3ccccn3)cc2F)C(=O)c2sccc2NC(=O)C1Cc1ccccn1
InChIInChI=1S/C27H22FN5O3S/c1-33(16-18-9-8-17(14-20(18)28)25(34)32-23-7-3-5-12-30-23)22(15-19-6-2-4-11-29-19)26(35)31-21-10-13-37-24(21)27(33)36/h2-14,22H,15-16H2,1H3,(H-,30,31,32,34,35,36)/p+1
InChIKeyNZUWMAXOVISVJE-UHFFFAOYSA-O
XLogP4.28
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-fluoro-4-[[4-methyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-ium-4-yl]methyl]-N-pyridin-2-ylbenzamide with MolForge

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Related Compounds

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Dipyridodiazepinone deriv. 44
CID 463564
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CID 463565
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CID 101244456
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N-[5-(4,10-Dihydro-1-thia-9-aza-benzo[f]azulene-9-carbonyl)-pyridin-2-yl]-5-fluoro-2-methyl-benzamide
CID 22099567
2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829073
2-{2,4-dioxo-3-[(thiophen-2-yl)methyl]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-1-yl}-N-(4-fluorophenyl)acetamide
CID 16010603
N-(2,5-dimethylphenyl)-2-{2,4-dioxo-3-[(thiophen-2-yl)methyl]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-1-yl}acetamide
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[4-methyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-ium-4-yl]methyl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 3-fluoro-4-[[4-methyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-ium-4-yl]methyl]-N-pyridin-2-ylbenzamide (CID 164916601) is 3-fluoro-4-[[4-methyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-ium-4-yl]methyl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 3-fluoro-4-[[4-methyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-ium-4-yl]methyl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 3-fluoro-4-[[4-methyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-ium-4-yl]methyl]-N-pyridin-2-ylbenzamide is C[N+]1(Cc2ccc(C(=O)Nc3ccccn3)cc2F)C(=O)c2sccc2NC(=O)C1Cc1ccccn1.
What is the InChIKey of 3-fluoro-4-[[4-methyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-ium-4-yl]methyl]-N-pyridin-2-ylbenzamide?
The InChIKey is NZUWMAXOVISVJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H22FN5O3S/c1-33(16-18-9-8-17(14-20(18)28)25(34)32-23-7-3-5-12-30-23)22(15-19-6-2-4-11-29-19)26(35)31-21-10-13-37-24(21)27(33)36/h2-14,22H,15-16H2,1H3,(H-,30,31,32,34,35,36)/p+1.
What are the key properties of 3-fluoro-4-[[4-methyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-ium-4-yl]methyl]-N-pyridin-2-ylbenzamide?
3-fluoro-4-[[4-methyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-ium-4-yl]methyl]-N-pyridin-2-ylbenzamide has a molecular weight of 516.58 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[4-methyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-ium-4-yl]methyl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 164916601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).