2,3-dihydro-1,4-benzoxazine-4-carboxamide;1-(nitrosomethyl)adamantane

C20H27N3O3 — CID 143759853

IUPAC2,3-dihydro-1,4-benzoxazine-4-carboxamide;1-(nitrosomethyl)adamantane
SMILESNC(=O)N1CCOc2ccccc21.O=NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H17NO.C9H10N2O2/c13-12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;10-9(12)11-5-6-13-8-4-2-1-3-7(8)11/h8-10H,1-7H2;1-4H,5-6H2,(H2,10,12)
InChIKeyPXGBGFGPBBPMQV-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.93
Rot. Bonds2

About 2,3-dihydro-1,4-benzoxazine-4-carboxamide;1-(nitrosomethyl)adamantane

2,3-dihydro-1,4-benzoxazine-4-carboxamide;1-(nitrosomethyl)adamantane (PubChem CID 143759853) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxazine-4-carboxamide;1-(nitrosomethyl)adamantane.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxazine-4-carboxamide;1-(nitrosomethyl)adamantane
PubChem CID143759853
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name2,3-dihydro-1,4-benzoxazine-4-carboxamide;1-(nitrosomethyl)adamantane
SMILESNC(=O)N1CCOc2ccccc21.O=NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H17NO.C9H10N2O2/c13-12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;10-9(12)11-5-6-13-8-4-2-1-3-7(8)11/h8-10H,1-7H2;1-4H,5-6H2,(H2,10,12)
InChIKeyPXGBGFGPBBPMQV-UHFFFAOYSA-N
XLogP3.93
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopentyl(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 110712921
1-(2,3-dihydro-1,4-benzoxazin-4-yl)but-2-en-1-one
CID 112727331
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-piperidin-4-ylethanone
CID 61260164
3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid
CID 114897332
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-thiophen-2-ylethanone
CID 43062773
(2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride
CID 119293296
N-(5-formyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 88612961
2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 75414740
3-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylpropan-1-one
CID 62876977
[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 98719085
1-(1-adamantyl)-3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-4-hydroxypiperidin-1-yl]propan-2-one;hydrochloride
CID 171669173
4-amino-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-oxopentanoic acid
CID 64890115

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxazine-4-carboxamide;1-(nitrosomethyl)adamantane?
The IUPAC name of 2,3-dihydro-1,4-benzoxazine-4-carboxamide;1-(nitrosomethyl)adamantane (CID 143759853) is 2,3-dihydro-1,4-benzoxazine-4-carboxamide;1-(nitrosomethyl)adamantane.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxazine-4-carboxamide;1-(nitrosomethyl)adamantane?
The canonical SMILES for 2,3-dihydro-1,4-benzoxazine-4-carboxamide;1-(nitrosomethyl)adamantane is NC(=O)N1CCOc2ccccc21.O=NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2,3-dihydro-1,4-benzoxazine-4-carboxamide;1-(nitrosomethyl)adamantane?
The InChIKey is PXGBGFGPBBPMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO.C9H10N2O2/c13-12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;10-9(12)11-5-6-13-8-4-2-1-3-7(8)11/h8-10H,1-7H2;1-4H,5-6H2,(H2,10,12).
What are the key properties of 2,3-dihydro-1,4-benzoxazine-4-carboxamide;1-(nitrosomethyl)adamantane?
2,3-dihydro-1,4-benzoxazine-4-carboxamide;1-(nitrosomethyl)adamantane has a molecular weight of 357.45 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxazine-4-carboxamide;1-(nitrosomethyl)adamantane is sourced from PubChem (CID 143759853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).