(3R)-3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-1-methylpyrrolidin-2-one

C27H26FN7O2 — CID 164514702

IUPAC(3R)-3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-1-methylpyrrolidin-2-one
SMILESCc1c(-c2cc3nc(Nc4ccc([C@H]5CCN(C)C5=O)cc4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C27H26FN7O2/c1-14-19(12-31-25-24(14)30-8-10-37-25)18-11-21-20(23(29)22(18)28)13-32-27(34-21)33-16-5-3-15(4-6-16)17-7-9-35(2)26(17)36/h3-6,11-13,17,30H,7-10,29H2,1-2H3,(H,32,33,34)/t17-/m1/s1
InChIKeyBVIHXNHBWSGAGP-QGZVFWFLSA-N
MW499.55 g/mol
LogP4.22
Rot. Bonds4

About (3R)-3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-1-methylpyrrolidin-2-one

(3R)-3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-1-methylpyrrolidin-2-one (PubChem CID 164514702) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is (3R)-3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-1-methylpyrrolidin-2-one
PubChem CID164514702
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name(3R)-3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-1-methylpyrrolidin-2-one
SMILESCc1c(-c2cc3nc(Nc4ccc([C@H]5CCN(C)C5=O)cc4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C27H26FN7O2/c1-14-19(12-31-25-24(14)30-8-10-37-25)18-11-21-20(23(29)22(18)28)13-32-27(34-21)33-16-5-3-15(4-6-16)17-7-9-35(2)26(17)36/h3-6,11-13,17,30H,7-10,29H2,1-2H3,(H,32,33,34)/t17-/m1/s1
InChIKeyBVIHXNHBWSGAGP-QGZVFWFLSA-N
XLogP4.22
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.22
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 (3R)-3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-1-methylpyrrolidin-2-one (CID 164514702) is (3R)-3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-1-methylpyrrolidin-2-one is Cc1c(-c2cc3nc(Nc4ccc([C@H]5CCN(C)C5=O)cc4)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of (3R)-3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-1-methylpyrrolidin-2-one?
The InChIKey is BVIHXNHBWSGAGP-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-14-19(12-31-25-24(14)30-8-10-37-25)18-11-21-20(23(29)22(18)28)13-32-27(34-21)33-16-5-3-15(4-6-16)17-7-9-35(2)26(17)36/h3-6,11-13,17,30H,7-10,29H2,1-2H3,(H,32,33,34)/t17-/m1/s1.
What are the key properties of (3R)-3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-1-methylpyrrolidin-2-one?
(3R)-3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-1-methylpyrrolidin-2-one has a molecular weight of 499.55 g/mol, XLogP of 4.22, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 164514702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).