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

C25H23FN6O2 — CID 164514684

IUPAC2-N-(3,4-dihydro-1H-isochromen-7-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4ccc5c(c4)COCC5)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C25H23FN6O2/c1-13-18(10-29-24-23(13)28-5-7-34-24)17-9-20-19(22(27)21(17)26)11-30-25(32-20)31-16-3-2-14-4-6-33-12-15(14)8-16/h2-3,8-11,28H,4-7,12,27H2,1H3,(H,30,31,32)
InChIKeySQZXUBMVYILADW-UHFFFAOYSA-N
MW458.50 g/mol
LogP4.34
Rot. Bonds3

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

2-N-(3,4-dihydro-1H-isochromen-7-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (PubChem CID 164514684) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-N-(3,4-dihydro-1H-isochromen-7-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine.

Molecular Properties

Compound Name2-N-(3,4-dihydro-1H-isochromen-7-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
PubChem CID164514684
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name2-N-(3,4-dihydro-1H-isochromen-7-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4ccc5c(c4)COCC5)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C25H23FN6O2/c1-13-18(10-29-24-23(13)28-5-7-34-24)17-9-20-19(22(27)21(17)26)11-30-25(32-20)31-16-3-2-14-4-6-33-12-15(14)8-16/h2-3,8-11,28H,4-7,12,27H2,1H3,(H,30,31,32)
InChIKeySQZXUBMVYILADW-UHFFFAOYSA-N
XLogP4.34
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.34
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 2-N-(3,4-dihydro-1H-isochromen-7-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The IUPAC name of 2-N-(3,4-dihydro-1H-isochromen-7-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (CID 164514684) is 2-N-(3,4-dihydro-1H-isochromen-7-yl)-6-fluoro-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 2-N-(3,4-dihydro-1H-isochromen-7-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The canonical SMILES for 2-N-(3,4-dihydro-1H-isochromen-7-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine is Cc1c(-c2cc3nc(Nc4ccc5c(c4)COCC5)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of 2-N-(3,4-dihydro-1H-isochromen-7-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The InChIKey is SQZXUBMVYILADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-13-18(10-29-24-23(13)28-5-7-34-24)17-9-20-19(22(27)21(17)26)11-30-25(32-20)31-16-3-2-14-4-6-33-12-15(14)8-16/h2-3,8-11,28H,4-7,12,27H2,1H3,(H,30,31,32).
What are the key properties of 2-N-(3,4-dihydro-1H-isochromen-7-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
2-N-(3,4-dihydro-1H-isochromen-7-yl)-6-fluoro-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 458.50 g/mol, XLogP of 4.34, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dihydro-1H-isochromen-7-yl)-6-fluoro-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 164514684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).