3,4-dihydro-2H-1,4-benzoxazin-2-yl(1,4-oxazepan-4-yl)methanone

C14H18N2O3 — CID 62973281

IUPAC3,4-dihydro-2H-1,4-benzoxazin-2-yl(1,4-oxazepan-4-yl)methanone
SMILESO=C(C1CNc2ccccc2O1)N1CCCOCC1
InChIInChI=1S/C14H18N2O3/c17-14(16-6-3-8-18-9-7-16)13-10-15-11-4-1-2-5-12(11)19-13/h1-2,4-5,13,15H,3,6-10H2
InChIKeySSOLPTMKAYKDOO-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.11
Rot. Bonds1

About 3,4-dihydro-2H-1,4-benzoxazin-2-yl(1,4-oxazepan-4-yl)methanone

3,4-dihydro-2H-1,4-benzoxazin-2-yl(1,4-oxazepan-4-yl)methanone (PubChem CID 62973281) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,4-benzoxazin-2-yl(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,4-benzoxazin-2-yl(1,4-oxazepan-4-yl)methanone
PubChem CID62973281
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3,4-dihydro-2H-1,4-benzoxazin-2-yl(1,4-oxazepan-4-yl)methanone
SMILESO=C(C1CNc2ccccc2O1)N1CCCOCC1
InChIInChI=1S/C14H18N2O3/c17-14(16-6-3-8-18-9-7-16)13-10-15-11-4-1-2-5-12(11)19-13/h1-2,4-5,13,15H,3,6-10H2
InChIKeySSOLPTMKAYKDOO-UHFFFAOYSA-N
XLogP1.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220579
3,4-dihydro-2H-1,4-benzoxazin-2-yl-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930918
3,4-dihydro-2H-1,4-benzoxazin-2-yl-(2-methylmorpholin-4-yl)methanone
CID 24696205
3,4-dihydro-2H-1,4-benzoxazin-2-yl-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495465
3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79181648
3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958563
3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392499
(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 7020375
3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3-ethyl-4-methylpiperazin-1-yl)methanone
CID 63633700
1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61159517
1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxamide
CID 43212175
3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107217725

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,4-benzoxazin-2-yl(1,4-oxazepan-4-yl)methanone?
The IUPAC name of 3,4-dihydro-2H-1,4-benzoxazin-2-yl(1,4-oxazepan-4-yl)methanone (CID 62973281) is 3,4-dihydro-2H-1,4-benzoxazin-2-yl(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,4-benzoxazin-2-yl(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for 3,4-dihydro-2H-1,4-benzoxazin-2-yl(1,4-oxazepan-4-yl)methanone is O=C(C1CNc2ccccc2O1)N1CCCOCC1.
What is the InChIKey of 3,4-dihydro-2H-1,4-benzoxazin-2-yl(1,4-oxazepan-4-yl)methanone?
The InChIKey is SSOLPTMKAYKDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-14(16-6-3-8-18-9-7-16)13-10-15-11-4-1-2-5-12(11)19-13/h1-2,4-5,13,15H,3,6-10H2.
What are the key properties of 3,4-dihydro-2H-1,4-benzoxazin-2-yl(1,4-oxazepan-4-yl)methanone?
3,4-dihydro-2H-1,4-benzoxazin-2-yl(1,4-oxazepan-4-yl)methanone has a molecular weight of 262.31 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,4-benzoxazin-2-yl(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 62973281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).