(3S)-3-[4-[[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

C27H25FN6O2 — CID 164514612

IUPAC(3S)-3-[4-[[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)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C27H25FN6O2/c1-15-21(14-30-25-24(15)29-8-10-36-25)20-12-23-17(11-22(20)28)13-31-27(33-23)32-18-5-3-16(4-6-18)19-7-9-34(2)26(19)35/h3-6,11-14,19,29H,7-10H2,1-2H3,(H,31,32,33)/t19-/m0/s1
InChIKeyLLDWRWRGVBPNCO-IBGZPJMESA-N
MW484.54 g/mol
LogP4.63
Rot. Bonds4

About (3S)-3-[4-[[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

(3S)-3-[4-[[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 164514612) has the molecular formula C27H25FN6O2 and a molecular weight of 484.54 g/mol. Its IUPAC name is (3S)-3-[4-[[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(3S)-3-[4-[[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 CID164514612
Molecular FormulaC27H25FN6O2
Molecular Weight484.54 g/mol
Exact Mass484.20
IUPAC Name(3S)-3-[4-[[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)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C27H25FN6O2/c1-15-21(14-30-25-24(15)29-8-10-36-25)20-12-23-17(11-22(20)28)13-31-27(33-23)32-18-5-3-16(4-6-18)19-7-9-34(2)26(19)35/h3-6,11-14,19,29H,7-10H2,1-2H3,(H,31,32,33)/t19-/m0/s1
InChIKeyLLDWRWRGVBPNCO-IBGZPJMESA-N
XLogP4.63
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[4-[[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[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 (3S)-3-[4-[[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 164514612) is (3S)-3-[4-[[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 (3S)-3-[4-[[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 (3S)-3-[4-[[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)ncc3cc2F)cnc2c1NCCO2.
What is the InChIKey of (3S)-3-[4-[[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 LLDWRWRGVBPNCO-IBGZPJMESA-N. The full InChI is InChI=1S/C27H25FN6O2/c1-15-21(14-30-25-24(15)29-8-10-36-25)20-12-23-17(11-22(20)28)13-31-27(33-23)32-18-5-3-16(4-6-18)19-7-9-34(2)26(19)35/h3-6,11-14,19,29H,7-10H2,1-2H3,(H,31,32,33)/t19-/m0/s1.
What are the key properties of (3S)-3-[4-[[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?
(3S)-3-[4-[[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 484.54 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[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 164514612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).