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

C27H28FN7O2 — CID 163291008

IUPAC6-fluoro-2-N-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCOc1cc2c(cc1Nc1ncc3c(N)c(F)c(-c4cnc5c(c4C)NCCO5)cc3n1)CCN(C)C2
InChIInChI=1S/C27H28FN7O2/c1-14-18(11-31-26-25(14)30-5-7-37-26)17-10-20-19(24(29)23(17)28)12-32-27(33-20)34-21-8-15-4-6-35(2)13-16(15)9-22(21)36-3/h8-12,30H,4-7,13,29H2,1-3H3,(H,32,33,34)
InChIKeyJMBZWJCPSZOCHG-UHFFFAOYSA-N
MW501.57 g/mol
LogP4.27
Rot. Bonds4

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

6-fluoro-2-N-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (PubChem CID 163291008) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is 6-fluoro-2-N-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine.

Molecular Properties

Compound Name6-fluoro-2-N-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
PubChem CID163291008
Molecular FormulaC27H28FN7O2
Molecular Weight501.57 g/mol
Exact Mass501.23
IUPAC Name6-fluoro-2-N-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCOc1cc2c(cc1Nc1ncc3c(N)c(F)c(-c4cnc5c(c4C)NCCO5)cc3n1)CCN(C)C2
InChIInChI=1S/C27H28FN7O2/c1-14-18(11-31-26-25(14)30-5-7-37-26)17-10-20-19(24(29)23(17)28)12-32-27(33-20)34-21-8-15-4-6-35(2)13-16(15)9-22(21)36-3/h8-12,30H,4-7,13,29H2,1-3H3,(H,32,33,34)
InChIKeyJMBZWJCPSZOCHG-UHFFFAOYSA-N
XLogP4.27
TPSA110.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-N-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The IUPAC name of 6-fluoro-2-N-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (CID 163291008) is 6-fluoro-2-N-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine.
What is the SMILES notation for 6-fluoro-2-N-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The canonical SMILES for 6-fluoro-2-N-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine is COc1cc2c(cc1Nc1ncc3c(N)c(F)c(-c4cnc5c(c4C)NCCO5)cc3n1)CCN(C)C2.
What is the InChIKey of 6-fluoro-2-N-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The InChIKey is JMBZWJCPSZOCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-14-18(11-31-26-25(14)30-5-7-37-26)17-10-20-19(24(29)23(17)28)12-32-27(33-20)34-21-8-15-4-6-35(2)13-16(15)9-22(21)36-3/h8-12,30H,4-7,13,29H2,1-3H3,(H,32,33,34).
What are the key properties of 6-fluoro-2-N-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
6-fluoro-2-N-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine has a molecular weight of 501.57 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-N-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine is sourced from PubChem (CID 163291008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).