N'-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-N-(2-hydroxyethyl)oxamide

C21H22FN7O3 — CID 67524489

IUPACN'-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-N-(2-hydroxyethyl)oxamide
SMILESCNc1nc2[nH]c(-c3cc(F)cc(CNC(=O)C(=O)NCCO)c3)cc2c2c1ncn2C
InChIInChI=1S/C21H22FN7O3/c1-23-19-16-17(29(2)10-26-16)14-8-15(27-18(14)28-19)12-5-11(6-13(22)7-12)9-25-21(32)20(31)24-3-4-30/h5-8,10,30H,3-4,9H2,1-2H3,(H,24,31)(H,25,32)(H2,23,27,28)
InChIKeyWMCGJLLBCILCIK-UHFFFAOYSA-N
MW439.45 g/mol
LogP1.02
Rot. Bonds6

About N'-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-N-(2-hydroxyethyl)oxamide

N'-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-N-(2-hydroxyethyl)oxamide (PubChem CID 67524489) has the molecular formula C21H22FN7O3 and a molecular weight of 439.45 g/mol. Its IUPAC name is N'-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-N-(2-hydroxyethyl)oxamide.

Molecular Properties

Compound NameN'-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-N-(2-hydroxyethyl)oxamide
PubChem CID67524489
Molecular FormulaC21H22FN7O3
Molecular Weight439.45 g/mol
Exact Mass439.18
IUPAC NameN'-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-N-(2-hydroxyethyl)oxamide
SMILESCNc1nc2[nH]c(-c3cc(F)cc(CNC(=O)C(=O)NCCO)c3)cc2c2c1ncn2C
InChIInChI=1S/C21H22FN7O3/c1-23-19-16-17(29(2)10-26-16)14-8-15(27-18(14)28-19)12-5-11(6-13(22)7-12)9-25-21(32)20(31)24-3-4-30/h5-8,10,30H,3-4,9H2,1-2H3,(H,24,31)(H,25,32)(H2,23,27,28)
InChIKeyWMCGJLLBCILCIK-UHFFFAOYSA-N
XLogP1.02
TPSA136.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 51.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-N-(2-hydroxyethyl)oxamide?
The IUPAC name of N'-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-N-(2-hydroxyethyl)oxamide (CID 67524489) is N'-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-N-(2-hydroxyethyl)oxamide.
What is the SMILES notation for N'-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-N-(2-hydroxyethyl)oxamide?
The canonical SMILES for N'-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-N-(2-hydroxyethyl)oxamide is CNc1nc2[nH]c(-c3cc(F)cc(CNC(=O)C(=O)NCCO)c3)cc2c2c1ncn2C.
What is the InChIKey of N'-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-N-(2-hydroxyethyl)oxamide?
The InChIKey is WMCGJLLBCILCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O3/c1-23-19-16-17(29(2)10-26-16)14-8-15(27-18(14)28-19)12-5-11(6-13(22)7-12)9-25-21(32)20(31)24-3-4-30/h5-8,10,30H,3-4,9H2,1-2H3,(H,24,31)(H,25,32)(H2,23,27,28).
What are the key properties of N'-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-N-(2-hydroxyethyl)oxamide?
N'-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-N-(2-hydroxyethyl)oxamide has a molecular weight of 439.45 g/mol, XLogP of 1.02, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-N-(2-hydroxyethyl)oxamide is sourced from PubChem (CID 67524489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).