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

C23H18F4N6O2 — CID 164514619

IUPAC6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-[2-(trifluoromethoxy)phenyl]quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4ccccc4OC(F)(F)F)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C23H18F4N6O2/c1-11-13(9-30-21-20(11)29-6-7-34-21)12-8-16-14(19(28)18(12)24)10-31-22(33-16)32-15-4-2-3-5-17(15)35-23(25,26)27/h2-5,8-10,29H,6-7,28H2,1H3,(H,31,32,33)
InChIKeyXMBKHHPPRJVESU-UHFFFAOYSA-N
MW486.43 g/mol
LogP5.17
Rot. Bonds4

About 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-[2-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]quinazoline-2,5-diamine (PubChem CID 164514619) has the molecular formula C23H18F4N6O2 and a molecular weight of 486.43 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-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]quinazoline-2,5-diamine
PubChem CID164514619
Molecular FormulaC23H18F4N6O2
Molecular Weight486.43 g/mol
Exact Mass486.14
IUPAC Name6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-[2-(trifluoromethoxy)phenyl]quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4ccccc4OC(F)(F)F)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C23H18F4N6O2/c1-11-13(9-30-21-20(11)29-6-7-34-21)12-8-16-14(19(28)18(12)24)10-31-22(33-16)32-15-4-2-3-5-17(15)35-23(25,26)27/h2-5,8-10,29H,6-7,28H2,1H3,(H,31,32,33)
InChIKeyXMBKHHPPRJVESU-UHFFFAOYSA-N
XLogP5.17
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.43
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-[2-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]quinazoline-2,5-diamine (CID 164514619) is 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-[2-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]quinazoline-2,5-diamine is Cc1c(-c2cc3nc(Nc4ccccc4OC(F)(F)F)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-(trifluoromethoxy)phenyl]quinazoline-2,5-diamine?
The InChIKey is XMBKHHPPRJVESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N6O2/c1-11-13(9-30-21-20(11)29-6-7-34-21)12-8-16-14(19(28)18(12)24)10-31-22(33-16)32-15-4-2-3-5-17(15)35-23(25,26)27/h2-5,8-10,29H,6-7,28H2,1H3,(H,31,32,33).
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-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]quinazoline-2,5-diamine has a molecular weight of 486.43 g/mol, XLogP of 5.17, 4 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-(trifluoromethoxy)phenyl]quinazoline-2,5-diamine is sourced from PubChem (CID 164514619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).