2-[[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-propan-2-yl-7,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-5-one

C26H28FN9O2 — CID 164607681

IUPAC2-[[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-propan-2-yl-7,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-5-one
SMILESCc1c(-c2cc3nc(Nc4cc5n(n4)CCN(C(C)C)C(=O)C5)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H28FN9O2/c1-13(2)35-5-6-36-15(9-21(35)37)8-20(34-36)33-26-31-12-18-19(32-26)10-16(22(27)23(18)28)17-11-30-25-24(14(17)3)29-4-7-38-25/h8,10-13,29H,4-7,9,28H2,1-3H3,(H,31,32,33,34)
InChIKeyMCQQNHDSYJNEAO-UHFFFAOYSA-N
MW517.57 g/mol
LogP3.26
Rot. Bonds4

About 2-[[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-propan-2-yl-7,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-5-one

2-[[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-propan-2-yl-7,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-5-one (PubChem CID 164607681) has the molecular formula C26H28FN9O2 and a molecular weight of 517.57 g/mol. Its IUPAC name is 2-[[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-propan-2-yl-7,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-5-one.

Molecular Properties

Compound Name2-[[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-propan-2-yl-7,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-5-one
PubChem CID164607681
Molecular FormulaC26H28FN9O2
Molecular Weight517.57 g/mol
Exact Mass517.23
IUPAC Name2-[[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-propan-2-yl-7,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-5-one
SMILESCc1c(-c2cc3nc(Nc4cc5n(n4)CCN(C(C)C)C(=O)C5)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H28FN9O2/c1-13(2)35-5-6-36-15(9-21(35)37)8-20(34-36)33-26-31-12-18-19(32-26)10-16(22(27)23(18)28)17-11-30-25-24(14(17)3)29-4-7-38-25/h8,10-13,29H,4-7,9,28H2,1-3H3,(H,31,32,33,34)
InChIKeyMCQQNHDSYJNEAO-UHFFFAOYSA-N
XLogP3.26
TPSA136.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[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-propan-2-yl-7,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[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-propan-2-yl-7,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-5-one?
The IUPAC name of 2-[[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-propan-2-yl-7,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-5-one (CID 164607681) is 2-[[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-propan-2-yl-7,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-5-one.
What is the SMILES notation for 2-[[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-propan-2-yl-7,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-5-one?
The canonical SMILES for 2-[[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-propan-2-yl-7,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-5-one is Cc1c(-c2cc3nc(Nc4cc5n(n4)CCN(C(C)C)C(=O)C5)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of 2-[[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-propan-2-yl-7,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-5-one?
The InChIKey is MCQQNHDSYJNEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN9O2/c1-13(2)35-5-6-36-15(9-21(35)37)8-20(34-36)33-26-31-12-18-19(32-26)10-16(22(27)23(18)28)17-11-30-25-24(14(17)3)29-4-7-38-25/h8,10-13,29H,4-7,9,28H2,1-3H3,(H,31,32,33,34).
What are the key properties of 2-[[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-propan-2-yl-7,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-5-one?
2-[[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-propan-2-yl-7,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-5-one has a molecular weight of 517.57 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[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-propan-2-yl-7,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-5-one is sourced from PubChem (CID 164607681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).