3-chloro-4-fluoro-2-hydroxy-5-[6-[2-(methylamino)-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]benzamide

C19H17ClFN5O4 — CID 170224385

IUPAC3-chloro-4-fluoro-2-hydroxy-5-[6-[2-(methylamino)-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]benzamide
SMILESCNC(=O)Cn1cc(-c2cc(C(N)=O)c(O)c(Cl)c2F)c2c(=O)n3c(nc21)CCC3
InChIInChI=1S/C19H17ClFN5O4/c1-23-12(27)7-25-6-10(8-5-9(17(22)29)16(28)14(20)15(8)21)13-18(25)24-11-3-2-4-26(11)19(13)30/h5-6,28H,2-4,7H2,1H3,(H2,22,29)(H,23,27)
InChIKeyCZVCMHJXADTCIJ-UHFFFAOYSA-N
MW433.83 g/mol
LogP1.15
Rot. Bonds4

About 3-chloro-4-fluoro-2-hydroxy-5-[6-[2-(methylamino)-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]benzamide

3-chloro-4-fluoro-2-hydroxy-5-[6-[2-(methylamino)-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]benzamide (PubChem CID 170224385) has the molecular formula C19H17ClFN5O4 and a molecular weight of 433.83 g/mol. Its IUPAC name is 3-chloro-4-fluoro-2-hydroxy-5-[6-[2-(methylamino)-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]benzamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-2-hydroxy-5-[6-[2-(methylamino)-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]benzamide
PubChem CID170224385
Molecular FormulaC19H17ClFN5O4
Molecular Weight433.83 g/mol
Exact Mass433.10
IUPAC Name3-chloro-4-fluoro-2-hydroxy-5-[6-[2-(methylamino)-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]benzamide
SMILESCNC(=O)Cn1cc(-c2cc(C(N)=O)c(O)c(Cl)c2F)c2c(=O)n3c(nc21)CCC3
InChIInChI=1S/C19H17ClFN5O4/c1-23-12(27)7-25-6-10(8-5-9(17(22)29)16(28)14(20)15(8)21)13-18(25)24-11-3-2-4-26(11)19(13)30/h5-6,28H,2-4,7H2,1H3,(H2,22,29)(H,23,27)
InChIKeyCZVCMHJXADTCIJ-UHFFFAOYSA-N
XLogP1.15
TPSA132.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.83
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-chloro-4-fluoro-2-hydroxy-5-[6-[2-(methylamino)-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]benzamide with MolForge

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Related Compounds

3-chloro-5-[6-[2-[[3-chloro-2-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-fluoro-2-hydroxybenzamide
CID 170225067
5-[6-[2-[[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide
CID 172875307
5-[6-[2-[[3-chloro-6-(4-methylpiperazin-1-yl)-1,2-dihydropyridin-4-yl]amino]-2-oxoethyl]-2-imino-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide
CID 170224456
N-[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide
CID 170224380
N-[3-chloro-6-[4-(cyclopropylmethyl)piperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide
CID 170224431
N-(3-chloro-2-fluoro-6-morpholin-4-yl-4-pyridinyl)-2-[4-(5-formyl-4-hydroxy-2,3-dimethoxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide
CID 170224554
N-[5-chloro-2-[4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]-4-pyridinyl]-2-[4-(2,3-difluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide
CID 170225405
7-[6-[2-[[3-chloro-2-fluoro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-11-methyl-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide
CID 170225334
5-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
CID 155222468
N-[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]-2-[4-(3-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide
CID 170225687
5-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-methoxy-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
CID 139405747
5-[7-[2-[[5-chloro-2-(2,4-dimethylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
CID 155222662

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-2-hydroxy-5-[6-[2-(methylamino)-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]benzamide?
The IUPAC name of 3-chloro-4-fluoro-2-hydroxy-5-[6-[2-(methylamino)-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]benzamide (CID 170224385) is 3-chloro-4-fluoro-2-hydroxy-5-[6-[2-(methylamino)-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]benzamide.
What is the SMILES notation for 3-chloro-4-fluoro-2-hydroxy-5-[6-[2-(methylamino)-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]benzamide?
The canonical SMILES for 3-chloro-4-fluoro-2-hydroxy-5-[6-[2-(methylamino)-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]benzamide is CNC(=O)Cn1cc(-c2cc(C(N)=O)c(O)c(Cl)c2F)c2c(=O)n3c(nc21)CCC3.
What is the InChIKey of 3-chloro-4-fluoro-2-hydroxy-5-[6-[2-(methylamino)-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]benzamide?
The InChIKey is CZVCMHJXADTCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O4/c1-23-12(27)7-25-6-10(8-5-9(17(22)29)16(28)14(20)15(8)21)13-18(25)24-11-3-2-4-26(11)19(13)30/h5-6,28H,2-4,7H2,1H3,(H2,22,29)(H,23,27).
What are the key properties of 3-chloro-4-fluoro-2-hydroxy-5-[6-[2-(methylamino)-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]benzamide?
3-chloro-4-fluoro-2-hydroxy-5-[6-[2-(methylamino)-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]benzamide has a molecular weight of 433.83 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-2-hydroxy-5-[6-[2-(methylamino)-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]benzamide is sourced from PubChem (CID 170224385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).