6-[[[1-[2-[6-(furan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C27H29N5O5 — CID 56662035

IUPAC6-[[[1-[2-[6-(furan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESO=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(-c6ccco6)cc54)CC3)nc2N1
InChIInChI=1S/C27H29N5O5/c33-25-16-36-24-6-4-20(29-27(24)30-25)15-28-19-7-9-31(10-8-19)11-12-32-21-14-18(22-2-1-13-35-22)3-5-23(21)37-17-26(32)34/h1-6,13-14,19,28H,7-12,15-17H2,(H,29,30,33)
InChIKeyBBYRVOHZWJHMHW-UHFFFAOYSA-N
MW503.56 g/mol
LogP2.65
Rot. Bonds7

About 6-[[[1-[2-[6-(furan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-[[[1-[2-[6-(furan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 56662035) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is 6-[[[1-[2-[6-(furan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-[[[1-[2-[6-(furan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID56662035
Molecular FormulaC27H29N5O5
Molecular Weight503.56 g/mol
Exact Mass503.22
IUPAC Name6-[[[1-[2-[6-(furan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESO=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(-c6ccco6)cc54)CC3)nc2N1
InChIInChI=1S/C27H29N5O5/c33-25-16-36-24-6-4-20(29-27(24)30-25)15-28-19-7-9-31(10-8-19)11-12-32-21-14-18(22-2-1-13-35-22)3-5-23(21)37-17-26(32)34/h1-6,13-14,19,28H,7-12,15-17H2,(H,29,30,33)
InChIKeyBBYRVOHZWJHMHW-UHFFFAOYSA-N
XLogP2.65
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[[1-[2-[6-(furan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[2-[6-(furan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 6-[[[1-[2-[6-(furan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 56662035) is 6-[[[1-[2-[6-(furan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-[[[1-[2-[6-(furan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 6-[[[1-[2-[6-(furan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(-c6ccco6)cc54)CC3)nc2N1.
What is the InChIKey of 6-[[[1-[2-[6-(furan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is BBYRVOHZWJHMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5/c33-25-16-36-24-6-4-20(29-27(24)30-25)15-28-19-7-9-31(10-8-19)11-12-32-21-14-18(22-2-1-13-35-22)3-5-23(21)37-17-26(32)34/h1-6,13-14,19,28H,7-12,15-17H2,(H,29,30,33).
What are the key properties of 6-[[[1-[2-[6-(furan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
6-[[[1-[2-[6-(furan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 503.56 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[2-[6-(furan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 56662035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).