6-[(1S)-1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one

C16H18N2O3 — CID 34541568

IUPAC6-[(1S)-1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(CN[C@@H](C)c2ccc3c(c2)NC(=O)CO3)o1
InChIInChI=1S/C16H18N2O3/c1-10-3-5-13(21-10)8-17-11(2)12-4-6-15-14(7-12)18-16(19)9-20-15/h3-7,11,17H,8-9H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyHHCCJNUVYFGZRM-NSHDSACASA-N
MW286.33 g/mol
LogP2.77
Rot. Bonds4

About 6-[(1S)-1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one

6-[(1S)-1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 34541568) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 6-[(1S)-1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(1S)-1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID34541568
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name6-[(1S)-1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(CN[C@@H](C)c2ccc3c(c2)NC(=O)CO3)o1
InChIInChI=1S/C16H18N2O3/c1-10-3-5-13(21-10)8-17-11(2)12-4-6-15-14(7-12)18-16(19)9-20-15/h3-7,11,17H,8-9H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyHHCCJNUVYFGZRM-NSHDSACASA-N
XLogP2.77
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[(1S)-1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-[1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 51078445
6-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 84598824
6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651607
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94163839
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
CID 43207723
6-[1-(thiolan-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 107165855
6-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 61004323
6-[1-[(1-hydroxycyclopentyl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 65105217
6-[1-[(2-methoxy-2-methylpropyl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 104759503
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea
CID 83110297
6-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 126769124

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(1S)-1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one (CID 34541568) is 6-[(1S)-1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(1S)-1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(1S)-1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one is Cc1ccc(CN[C@@H](C)c2ccc3c(c2)NC(=O)CO3)o1.
What is the InChIKey of 6-[(1S)-1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is HHCCJNUVYFGZRM-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10-3-5-13(21-10)8-17-11(2)12-4-6-15-14(7-12)18-16(19)9-20-15/h3-7,11,17H,8-9H2,1-2H3,(H,18,19)/t11-/m0/s1.
What are the key properties of 6-[(1S)-1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one?
6-[(1S)-1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 286.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 34541568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).