[7-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol

C28H30FN7O3 — CID 164514642

IUPAC[7-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
SMILESCOc1cc2c(cc1Nc1ncc3c(N)c(F)c(-c4cnc5c(c4C)NCCO5)cc3n1)C(CO)N(C)CC2
InChIInChI=1S/C28H30FN7O3/c1-14-18(11-32-27-26(14)31-5-7-39-27)17-10-20-19(25(30)24(17)29)12-33-28(34-20)35-21-9-16-15(8-23(21)38-3)4-6-36(2)22(16)13-37/h8-12,22,31,37H,4-7,13,30H2,1-3H3,(H,33,34,35)
InChIKeyBPEPLIDIRUQBLW-UHFFFAOYSA-N
MW531.59 g/mol
LogP3.80
Rot. Bonds5

About [7-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol

[7-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol (PubChem CID 164514642) has the molecular formula C28H30FN7O3 and a molecular weight of 531.59 g/mol. Its IUPAC name is [7-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol.

Molecular Properties

Compound Name[7-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
PubChem CID164514642
Molecular FormulaC28H30FN7O3
Molecular Weight531.59 g/mol
Exact Mass531.24
IUPAC Name[7-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
SMILESCOc1cc2c(cc1Nc1ncc3c(N)c(F)c(-c4cnc5c(c4C)NCCO5)cc3n1)C(CO)N(C)CC2
InChIInChI=1S/C28H30FN7O3/c1-14-18(11-32-27-26(14)31-5-7-39-27)17-10-20-19(25(30)24(17)29)12-33-28(34-20)35-21-9-16-15(8-23(21)38-3)4-6-36(2)22(16)13-37/h8-12,22,31,37H,4-7,13,30H2,1-3H3,(H,33,34,35)
InChIKeyBPEPLIDIRUQBLW-UHFFFAOYSA-N
XLogP3.80
TPSA130.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [7-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol?
The IUPAC name of [7-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol (CID 164514642) is [7-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol.
What is the SMILES notation for [7-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol?
The canonical SMILES for [7-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol is COc1cc2c(cc1Nc1ncc3c(N)c(F)c(-c4cnc5c(c4C)NCCO5)cc3n1)C(CO)N(C)CC2.
What is the InChIKey of [7-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol?
The InChIKey is BPEPLIDIRUQBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O3/c1-14-18(11-32-27-26(14)31-5-7-39-27)17-10-20-19(25(30)24(17)29)12-33-28(34-20)35-21-9-16-15(8-23(21)38-3)4-6-36(2)22(16)13-37/h8-12,22,31,37H,4-7,13,30H2,1-3H3,(H,33,34,35).
What are the key properties of [7-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol?
[7-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol has a molecular weight of 531.59 g/mol, XLogP of 3.80, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol is sourced from PubChem (CID 164514642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).