6-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-5-methyl-3H-1,3-benzoxazol-2-one

C27H25FN6O3 — CID 163290906

IUPAC6-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-5-methyl-3H-1,3-benzoxazol-2-one
SMILESCOc1cc2c(cc1Nc1ncc3c(N)c(F)c(-c4cc5oc(=O)[nH]c5cc4C)cc3n1)CN(C)CC2
InChIInChI=1S/C27H25FN6O3/c1-13-6-20-23(37-27(35)33-20)10-16(13)17-9-19-18(25(29)24(17)28)11-30-26(31-19)32-21-7-15-12-34(2)5-4-14(15)8-22(21)36-3/h6-11H,4-5,12,29H2,1-3H3,(H,33,35)(H,30,31,32)
InChIKeySQFVKZBRZVAEGC-UHFFFAOYSA-N
MW500.53 g/mol
LogP4.50
Rot. Bonds4

About 6-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-5-methyl-3H-1,3-benzoxazol-2-one

6-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-5-methyl-3H-1,3-benzoxazol-2-one (PubChem CID 163290906) has the molecular formula C27H25FN6O3 and a molecular weight of 500.53 g/mol. Its IUPAC name is 6-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-5-methyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-5-methyl-3H-1,3-benzoxazol-2-one
PubChem CID163290906
Molecular FormulaC27H25FN6O3
Molecular Weight500.53 g/mol
Exact Mass500.20
IUPAC Name6-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-5-methyl-3H-1,3-benzoxazol-2-one
SMILESCOc1cc2c(cc1Nc1ncc3c(N)c(F)c(-c4cc5oc(=O)[nH]c5cc4C)cc3n1)CN(C)CC2
InChIInChI=1S/C27H25FN6O3/c1-13-6-20-23(37-27(35)33-20)10-16(13)17-9-19-18(25(29)24(17)28)11-30-26(31-19)32-21-7-15-12-34(2)5-4-14(15)8-22(21)36-3/h6-11H,4-5,12,29H2,1-3H3,(H,33,35)(H,30,31,32)
InChIKeySQFVKZBRZVAEGC-UHFFFAOYSA-N
XLogP4.50
TPSA122.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-5-methyl-3H-1,3-benzoxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-5-methyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-5-methyl-3H-1,3-benzoxazol-2-one (CID 163290906) is 6-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-5-methyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-5-methyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-5-methyl-3H-1,3-benzoxazol-2-one is COc1cc2c(cc1Nc1ncc3c(N)c(F)c(-c4cc5oc(=O)[nH]c5cc4C)cc3n1)CN(C)CC2.
What is the InChIKey of 6-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-5-methyl-3H-1,3-benzoxazol-2-one?
The InChIKey is SQFVKZBRZVAEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O3/c1-13-6-20-23(37-27(35)33-20)10-16(13)17-9-19-18(25(29)24(17)28)11-30-26(31-19)32-21-7-15-12-34(2)5-4-14(15)8-22(21)36-3/h6-11H,4-5,12,29H2,1-3H3,(H,33,35)(H,30,31,32).
What are the key properties of 6-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-5-methyl-3H-1,3-benzoxazol-2-one?
6-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-5-methyl-3H-1,3-benzoxazol-2-one has a molecular weight of 500.53 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-5-methyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 163290906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).