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

C29H28ClFN6O7 — CID 170224554

IUPACN-(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
SMILESCOc1c(-c2cn(CC(=O)Nc3cc(N4CCOCC4)nc(F)c3Cl)c3nc4n(c(=O)c23)CCC4)cc(C=O)c(O)c1OC
InChIInChI=1S/C29H28ClFN6O7/c1-42-25-16(10-15(14-38)24(40)26(25)43-2)17-12-36(28-22(17)29(41)37-5-3-4-19(37)34-28)13-21(39)32-18-11-20(33-27(31)23(18)30)35-6-8-44-9-7-35/h10-12,14,40H,3-9,13H2,1-2H3,(H,32,33,39)
InChIKeyXMVGNXRPHCCPAX-UHFFFAOYSA-N
MW627.03 g/mol
LogP3.01
Rot. Bonds8

About 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

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 (PubChem CID 170224554) has the molecular formula C29H28ClFN6O7 and a molecular weight of 627.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID170224554
Molecular FormulaC29H28ClFN6O7
Molecular Weight627.03 g/mol
Exact Mass626.17
IUPAC NameN-(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
SMILESCOc1c(-c2cn(CC(=O)Nc3cc(N4CCOCC4)nc(F)c3Cl)c3nc4n(c(=O)c23)CCC4)cc(C=O)c(O)c1OC
InChIInChI=1S/C29H28ClFN6O7/c1-42-25-16(10-15(14-38)24(40)26(25)43-2)17-12-36(28-22(17)29(41)37-5-3-4-19(37)34-28)13-21(39)32-18-11-20(33-27(31)23(18)30)35-6-8-44-9-7-35/h10-12,14,40H,3-9,13H2,1-2H3,(H,32,33,39)
InChIKeyXMVGNXRPHCCPAX-UHFFFAOYSA-N
XLogP3.01
TPSA150.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.03
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-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-(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
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
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
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
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-methoxy-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
CID 139405747
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
5-[7-[2-[[3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide
CID 155222590
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
3-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2,5-difluoro-6-hydroxybenzamide
CID 155222792

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(-c2cn(CC(=O)Nc3cc(N4CCOCC4)nc(F)c3Cl)c3nc4n(c(=O)c23)CCC4)cc(C=O)c(O)c1OC.
What is the InChIKey of 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?
The InChIKey is XMVGNXRPHCCPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN6O7/c1-42-25-16(10-15(14-38)24(40)26(25)43-2)17-12-36(28-22(17)29(41)37-5-3-4-19(37)34-28)13-21(39)32-18-11-20(33-27(31)23(18)30)35-6-8-44-9-7-35/h10-12,14,40H,3-9,13H2,1-2H3,(H,32,33,39).
What are the key properties of 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?
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 has a molecular weight of 627.03 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170224554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).