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

C28H30FN7O — CID 164514663

IUPAC6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4ccc5c(c4)CN(C(C)C)CC5)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C28H30FN7O/c1-15(2)36-8-6-17-4-5-19(10-18(17)14-36)34-28-33-13-22-23(35-28)11-20(24(29)25(22)30)21-12-32-27-26(16(21)3)31-7-9-37-27/h4-5,10-13,15,31H,6-9,14,30H2,1-3H3,(H,33,34,35)
InChIKeyUAVMGABRCRDBPL-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.04
Rot. Bonds4

About 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-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-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine (PubChem CID 164514663) 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-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-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-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine
PubChem CID164514663
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-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4ccc5c(c4)CN(C(C)C)CC5)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C28H30FN7O/c1-15(2)36-8-6-17-4-5-19(10-18(17)14-36)34-28-33-13-22-23(35-28)11-20(24(29)25(22)30)21-12-32-27-26(16(21)3)31-7-9-37-27/h4-5,10-13,15,31H,6-9,14,30H2,1-3H3,(H,33,34,35)
InChIKeyUAVMGABRCRDBPL-UHFFFAOYSA-N
XLogP5.04
TPSA101.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
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-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-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-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-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-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine (CID 164514663) is 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-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-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-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-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine is Cc1c(-c2cc3nc(Nc4ccc5c(c4)CN(C(C)C)CC5)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-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine?
The InChIKey is UAVMGABRCRDBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O/c1-15(2)36-8-6-17-4-5-19(10-18(17)14-36)34-28-33-13-22-23(35-28)11-20(24(29)25(22)30)21-12-32-27-26(16(21)3)31-7-9-37-27/h4-5,10-13,15,31H,6-9,14,30H2,1-3H3,(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-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-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-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine has a molecular weight of 499.59 g/mol, XLogP of 5.04, 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-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine is sourced from PubChem (CID 164514663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).