4-[2-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine

C21H18N6O — CID 170627003

IUPAC4-[2-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine
SMILESCNc1ncc(C#Cc2ccc3nc4n(c3c2)CCOC4)c2cc(N)ncc12
InChIInChI=1S/C21H18N6O/c1-23-21-16-11-24-19(22)9-15(16)14(10-25-21)4-2-13-3-5-17-18(8-13)27-6-7-28-12-20(27)26-17/h3,5,8-11H,6-7,12H2,1H3,(H2,22,24)(H,23,25)
InChIKeyUUGDKXVKHHITBZ-UHFFFAOYSA-N
MW370.42 g/mol
LogP2.53
Rot. Bonds1

About 4-[2-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine

4-[2-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine (PubChem CID 170627003) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is 4-[2-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine.

Molecular Properties

Compound Name4-[2-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine
PubChem CID170627003
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name4-[2-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine
SMILESCNc1ncc(C#Cc2ccc3nc4n(c3c2)CCOC4)c2cc(N)ncc12
InChIInChI=1S/C21H18N6O/c1-23-21-16-11-24-19(22)9-15(16)14(10-25-21)4-2-13-3-5-17-18(8-13)27-6-7-28-12-20(27)26-17/h3,5,8-11H,6-7,12H2,1H3,(H2,22,24)(H,23,25)
InChIKeyUUGDKXVKHHITBZ-UHFFFAOYSA-N
XLogP2.53
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine?
The IUPAC name of 4-[2-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine (CID 170627003) is 4-[2-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine.
What is the SMILES notation for 4-[2-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine?
The canonical SMILES for 4-[2-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine is CNc1ncc(C#Cc2ccc3nc4n(c3c2)CCOC4)c2cc(N)ncc12.
What is the InChIKey of 4-[2-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine?
The InChIKey is UUGDKXVKHHITBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O/c1-23-21-16-11-24-19(22)9-15(16)14(10-25-21)4-2-13-3-5-17-18(8-13)27-6-7-28-12-20(27)26-17/h3,5,8-11H,6-7,12H2,1H3,(H2,22,24)(H,23,25).
What are the key properties of 4-[2-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine?
4-[2-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine has a molecular weight of 370.42 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine is sourced from PubChem (CID 170627003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).