6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)quinazoline-2,5-diamine

C28H30FN7O — CID 163291016

IUPAC6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4ccc5c(c4)CC(C)(C)N(C)C5)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C28H30FN7O/c1-15-20(12-32-26-25(15)31-7-8-37-26)19-10-22-21(24(30)23(19)29)13-33-27(35-22)34-18-6-5-16-14-36(4)28(2,3)11-17(16)9-18/h5-6,9-10,12-13,31H,7-8,11,14,30H2,1-4H3,(H,33,34,35)
InChIKeyAHZMZOURRUZNMX-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.04
Rot. Bonds3

About 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)quinazoline-2,5-diamine

6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)quinazoline-2,5-diamine (PubChem CID 163291016) has the molecular formula C28H30FN7O and a molecular weight of 499.59 g/mol. Its IUPAC name is 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)quinazoline-2,5-diamine.

Molecular Properties

Compound Name6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)quinazoline-2,5-diamine
PubChem CID163291016
Molecular FormulaC28H30FN7O
Molecular Weight499.59 g/mol
Exact Mass499.25
IUPAC Name6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4ccc5c(c4)CC(C)(C)N(C)C5)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C28H30FN7O/c1-15-20(12-32-26-25(15)31-7-8-37-26)19-10-22-21(24(30)23(19)29)13-33-27(35-22)34-18-6-5-16-14-36(4)28(2,3)11-17(16)9-18/h5-6,9-10,12-13,31H,7-8,11,14,30H2,1-4H3,(H,33,34,35)
InChIKeyAHZMZOURRUZNMX-UHFFFAOYSA-N
XLogP5.04
TPSA101.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)quinazoline-2,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)quinazoline-2,5-diamine?
The IUPAC name of 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)quinazoline-2,5-diamine (CID 163291016) is 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)quinazoline-2,5-diamine.
What is the SMILES notation for 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)quinazoline-2,5-diamine?
The canonical SMILES for 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)quinazoline-2,5-diamine is Cc1c(-c2cc3nc(Nc4ccc5c(c4)CC(C)(C)N(C)C5)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)quinazoline-2,5-diamine?
The InChIKey is AHZMZOURRUZNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O/c1-15-20(12-32-26-25(15)31-7-8-37-26)19-10-22-21(24(30)23(19)29)13-33-27(35-22)34-18-6-5-16-14-36(4)28(2,3)11-17(16)9-18/h5-6,9-10,12-13,31H,7-8,11,14,30H2,1-4H3,(H,33,34,35).
What are the key properties of 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)quinazoline-2,5-diamine?
6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)quinazoline-2,5-diamine has a molecular weight of 499.59 g/mol, XLogP of 5.04, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)quinazoline-2,5-diamine is sourced from PubChem (CID 163291016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).