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

C29H32FN7O2 — CID 164514644

IUPAC6-fluoro-2-N-(6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-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)C(C)N(C)C(C)C2
InChIInChI=1S/C29H32FN7O2/c1-14-8-17-9-24(38-5)23(10-18(17)16(3)37(14)4)36-29-34-13-21-22(35-29)11-19(25(30)26(21)31)20-12-33-28-27(15(20)2)32-6-7-39-28/h9-14,16,32H,6-8,31H2,1-5H3,(H,34,35,36)
InChIKeyOCTCNXWJHCTXBH-UHFFFAOYSA-N
MW529.62 g/mol
LogP5.22
Rot. Bonds4

About 6-fluoro-2-N-(6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-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-(6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (PubChem CID 164514644) has the molecular formula C29H32FN7O2 and a molecular weight of 529.62 g/mol. Its IUPAC name is 6-fluoro-2-N-(6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-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-(6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
PubChem CID164514644
Molecular FormulaC29H32FN7O2
Molecular Weight529.62 g/mol
Exact Mass529.26
IUPAC Name6-fluoro-2-N-(6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-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)C(C)N(C)C(C)C2
InChIInChI=1S/C29H32FN7O2/c1-14-8-17-9-24(38-5)23(10-18(17)16(3)37(14)4)36-29-34-13-21-22(35-29)11-19(25(30)26(21)31)20-12-33-28-27(15(20)2)32-6-7-39-28/h9-14,16,32H,6-8,31H2,1-5H3,(H,34,35,36)
InChIKeyOCTCNXWJHCTXBH-UHFFFAOYSA-N
XLogP5.22
TPSA110.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 55.22
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-(6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-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-(6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (CID 164514644) is 6-fluoro-2-N-(6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-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-(6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-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-(6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-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)C(C)N(C)C(C)C2.
What is the InChIKey of 6-fluoro-2-N-(6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The InChIKey is OCTCNXWJHCTXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O2/c1-14-8-17-9-24(38-5)23(10-18(17)16(3)37(14)4)36-29-34-13-21-22(35-29)11-19(25(30)26(21)31)20-12-33-28-27(15(20)2)32-6-7-39-28/h9-14,16,32H,6-8,31H2,1-5H3,(H,34,35,36).
What are the key properties of 6-fluoro-2-N-(6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-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-(6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-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 529.62 g/mol, XLogP of 5.22, 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-(6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-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 164514644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).