1-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclopentane-1-carboxamide

C29H29FN6O2 — CID 163290758

IUPAC1-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclopentane-1-carboxamide
SMILESCNC(=O)C1(c2ccc(Nc3ncc4cc(F)c(-c5cnc6c(c5C)NCCO6)cc4n3)cc2)CCCC1
InChIInChI=1S/C29H29FN6O2/c1-17-22(16-33-26-25(17)32-11-12-38-26)21-14-24-18(13-23(21)30)15-34-28(36-24)35-20-7-5-19(6-8-20)29(27(37)31-2)9-3-4-10-29/h5-8,13-16,32H,3-4,9-12H2,1-2H3,(H,31,37)(H,34,35,36)
InChIKeySOMGWUAFLIGBAU-UHFFFAOYSA-N
MW512.59 g/mol
LogP5.25
Rot. Bonds5

About 1-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclopentane-1-carboxamide

1-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclopentane-1-carboxamide (PubChem CID 163290758) has the molecular formula C29H29FN6O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is 1-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclopentane-1-carboxamide
PubChem CID163290758
Molecular FormulaC29H29FN6O2
Molecular Weight512.59 g/mol
Exact Mass512.23
IUPAC Name1-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclopentane-1-carboxamide
SMILESCNC(=O)C1(c2ccc(Nc3ncc4cc(F)c(-c5cnc6c(c5C)NCCO6)cc4n3)cc2)CCCC1
InChIInChI=1S/C29H29FN6O2/c1-17-22(16-33-26-25(17)32-11-12-38-26)21-14-24-18(13-23(21)30)15-34-28(36-24)35-20-7-5-19(6-8-20)29(27(37)31-2)9-3-4-10-29/h5-8,13-16,32H,3-4,9-12H2,1-2H3,(H,31,37)(H,34,35,36)
InChIKeySOMGWUAFLIGBAU-UHFFFAOYSA-N
XLogP5.25
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclopentane-1-carboxamide?
The IUPAC name of 1-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclopentane-1-carboxamide (CID 163290758) is 1-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for 1-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for 1-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclopentane-1-carboxamide is CNC(=O)C1(c2ccc(Nc3ncc4cc(F)c(-c5cnc6c(c5C)NCCO6)cc4n3)cc2)CCCC1.
What is the InChIKey of 1-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclopentane-1-carboxamide?
The InChIKey is SOMGWUAFLIGBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O2/c1-17-22(16-33-26-25(17)32-11-12-38-26)21-14-24-18(13-23(21)30)15-34-28(36-24)35-20-7-5-19(6-8-20)29(27(37)31-2)9-3-4-10-29/h5-8,13-16,32H,3-4,9-12H2,1-2H3,(H,31,37)(H,34,35,36).
What are the key properties of 1-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclopentane-1-carboxamide?
1-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclopentane-1-carboxamide has a molecular weight of 512.59 g/mol, XLogP of 5.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 163290758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).