4-[2-[[(3R)-7-[2-methyl-4-(methylamino)-5-(phosphanylidenemethyl)phenyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile

C26H28N5OP — CID 176991449

IUPAC4-[2-[[(3R)-7-[2-methyl-4-(methylamino)-5-(phosphanylidenemethyl)phenyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile
SMILES[H]/P=C/c1cc(-c2cnc3c(c2)NC[C@@H](CNCCc2ccc(C#N)cc2)O3)c(C)cc1NC
InChIInChI=1S/C26H28N5OP/c1-17-9-24(28-2)21(16-33)10-23(17)20-11-25-26(31-13-20)32-22(15-30-25)14-29-8-7-18-3-5-19(12-27)6-4-18/h3-6,9-11,13,16,22,28-30,33H,7-8,14-15H2,1-2H3/t22-/m1/s1
InChIKeyYQNJGZGQQWHVDN-JOCHJYFZSA-N
MW457.52 g/mol
LogP4.27
Rot. Bonds8

About 4-[2-[[(3R)-7-[2-methyl-4-(methylamino)-5-(phosphanylidenemethyl)phenyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile

4-[2-[[(3R)-7-[2-methyl-4-(methylamino)-5-(phosphanylidenemethyl)phenyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile (PubChem CID 176991449) has the molecular formula C26H28N5OP and a molecular weight of 457.52 g/mol. Its IUPAC name is 4-[2-[[(3R)-7-[2-methyl-4-(methylamino)-5-(phosphanylidenemethyl)phenyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[(3R)-7-[2-methyl-4-(methylamino)-5-(phosphanylidenemethyl)phenyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile
PubChem CID176991449
Molecular FormulaC26H28N5OP
Molecular Weight457.52 g/mol
Exact Mass457.20
IUPAC Name4-[2-[[(3R)-7-[2-methyl-4-(methylamino)-5-(phosphanylidenemethyl)phenyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile
SMILES[H]/P=C/c1cc(-c2cnc3c(c2)NC[C@@H](CNCCc2ccc(C#N)cc2)O3)c(C)cc1NC
InChIInChI=1S/C26H28N5OP/c1-17-9-24(28-2)21(16-33)10-23(17)20-11-25-26(31-13-20)32-22(15-30-25)14-29-8-7-18-3-5-19(12-27)6-4-18/h3-6,9-11,13,16,22,28-30,33H,7-8,14-15H2,1-2H3/t22-/m1/s1
InChIKeyYQNJGZGQQWHVDN-JOCHJYFZSA-N
XLogP4.27
TPSA82.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3R)-7-[2-methyl-4-(methylamino)-5-(phosphanylidenemethyl)phenyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile?
The IUPAC name of 4-[2-[[(3R)-7-[2-methyl-4-(methylamino)-5-(phosphanylidenemethyl)phenyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile (CID 176991449) is 4-[2-[[(3R)-7-[2-methyl-4-(methylamino)-5-(phosphanylidenemethyl)phenyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[[(3R)-7-[2-methyl-4-(methylamino)-5-(phosphanylidenemethyl)phenyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[[(3R)-7-[2-methyl-4-(methylamino)-5-(phosphanylidenemethyl)phenyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile is [H]/P=C/c1cc(-c2cnc3c(c2)NC[C@@H](CNCCc2ccc(C#N)cc2)O3)c(C)cc1NC.
What is the InChIKey of 4-[2-[[(3R)-7-[2-methyl-4-(methylamino)-5-(phosphanylidenemethyl)phenyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile?
The InChIKey is YQNJGZGQQWHVDN-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H28N5OP/c1-17-9-24(28-2)21(16-33)10-23(17)20-11-25-26(31-13-20)32-22(15-30-25)14-29-8-7-18-3-5-19(12-27)6-4-18/h3-6,9-11,13,16,22,28-30,33H,7-8,14-15H2,1-2H3/t22-/m1/s1.
What are the key properties of 4-[2-[[(3R)-7-[2-methyl-4-(methylamino)-5-(phosphanylidenemethyl)phenyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile?
4-[2-[[(3R)-7-[2-methyl-4-(methylamino)-5-(phosphanylidenemethyl)phenyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile has a molecular weight of 457.52 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(3R)-7-[2-methyl-4-(methylamino)-5-(phosphanylidenemethyl)phenyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile is sourced from PubChem (CID 176991449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).