N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide

C21H16FN5O4S — CID 59379713

IUPACN-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide
SMILESNc1c(Nc2cc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)CCC5)ccc2F)c(=O)c1=O
InChIInChI=1S/C21H16FN5O4S/c22-10-5-4-8(6-11(10)25-15-14(23)16(28)17(15)29)7-24-20(31)18-26-19(30)13-9-2-1-3-12(9)32-21(13)27-18/h4-6,25H,1-3,7,23H2,(H,24,31)(H,26,27,30)
InChIKeySSCTZPAFXFRAOF-UHFFFAOYSA-N
MW453.46 g/mol
LogP1.46
Rot. Bonds5

About N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide

N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide (PubChem CID 59379713) has the molecular formula C21H16FN5O4S and a molecular weight of 453.46 g/mol. Its IUPAC name is N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide.

Molecular Properties

Compound NameN-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide
PubChem CID59379713
Molecular FormulaC21H16FN5O4S
Molecular Weight453.46 g/mol
Exact Mass453.09
IUPAC NameN-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide
SMILESNc1c(Nc2cc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)CCC5)ccc2F)c(=O)c1=O
InChIInChI=1S/C21H16FN5O4S/c22-10-5-4-8(6-11(10)25-15-14(23)16(28)17(15)29)7-24-20(31)18-26-19(30)13-9-2-1-3-12(9)32-21(13)27-18/h4-6,25H,1-3,7,23H2,(H,24,31)(H,26,27,30)
InChIKeySSCTZPAFXFRAOF-UHFFFAOYSA-N
XLogP1.46
TPSA147.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide with MolForge

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Related Compounds

12-oxo-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide
CID 59379447
N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide
CID 59379461
N-[[2-(2-amino-4-hydroxy-3-oxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide
CID 163669104
2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 159468407
N-[(3-fluorophenyl)methyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 94041953
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 159035512
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide
CID 59379266
N-[(4-chlorophenyl)methyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 27660364
4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid
CID 59379349
N-(2-fluoro-5-methylphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26645412
[5-[(3-methoxyphenyl)methylcarbamoyl]-3,11-dioxo-8,11λ6-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-ylidene]oxidanium
CID 143679433
5-(aminomethyl)-1,3-dimethylbenzimidazol-2-one;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 158006230

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide?
The IUPAC name of N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide (CID 59379713) is N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide.
What is the SMILES notation for N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide?
The canonical SMILES for N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide is Nc1c(Nc2cc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)CCC5)ccc2F)c(=O)c1=O.
What is the InChIKey of N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide?
The InChIKey is SSCTZPAFXFRAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O4S/c22-10-5-4-8(6-11(10)25-15-14(23)16(28)17(15)29)7-24-20(31)18-26-19(30)13-9-2-1-3-12(9)32-21(13)27-18/h4-6,25H,1-3,7,23H2,(H,24,31)(H,26,27,30).
What are the key properties of N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide?
N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide has a molecular weight of 453.46 g/mol, XLogP of 1.46, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide is sourced from PubChem (CID 59379713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).