4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one

C16H23N3O2 — CID 176927886

IUPAC4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one
SMILESCC1=C(C(C)C)C(=O)OCCN1C(C)c1cccnc1N
InChIInChI=1S/C16H23N3O2/c1-10(2)14-12(4)19(8-9-21-16(14)20)11(3)13-6-5-7-18-15(13)17/h5-7,10-11H,8-9H2,1-4H3,(H2,17,18)
InChIKeyRZDLWIJVLKDMNL-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.51
Rot. Bonds3

About 4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one

4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one (PubChem CID 176927886) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one.

Molecular Properties

Compound Name4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one
PubChem CID176927886
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one
SMILESCC1=C(C(C)C)C(=O)OCCN1C(C)c1cccnc1N
InChIInChI=1S/C16H23N3O2/c1-10(2)14-12(4)19(8-9-21-16(14)20)11(3)13-6-5-7-18-15(13)17/h5-7,10-11H,8-9H2,1-4H3,(H2,17,18)
InChIKeyRZDLWIJVLKDMNL-UHFFFAOYSA-N
XLogP2.51
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one with MolForge

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Related Compounds

4-[1-(2-amino-3-pyridinyl)ethyl]-2,3-dimethyl-5,6-dihydro-1H-1,4-diazepin-7-one
CID 176926770
ethane;3-[(1R)-1-(6-methyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl)ethyl]pyridin-2-amine
CID 178107066
(1S,2S)-1-(2-amino-3-pyridinyl)propane-1,2-diamine
CID 131122997
4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 175626269
4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 176974614
1-methyl-2,3-dihydropyrido[2,3-e][1,4]oxazepin-5-one
CID 135067369
6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 172512893
ethane;3-[(2-methyl-4-propan-2-yl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl)methyl]pyridin-2-amine
CID 176927865
4-(2-propan-2-ylphenyl)morpholine-2,3-dione
CID 117005513
(2-amino-3-pyridinyl)-(4-propan-2-ylcyclohexyl)methanol
CID 65425477
(1R)-1-amino-1-(2-amino-3-pyridinyl)propan-2-ol
CID 130961552
6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 165405661

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one?
The IUPAC name of 4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one (CID 176927886) is 4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one.
What is the SMILES notation for 4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one?
The canonical SMILES for 4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one is CC1=C(C(C)C)C(=O)OCCN1C(C)c1cccnc1N.
What is the InChIKey of 4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one?
The InChIKey is RZDLWIJVLKDMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-10(2)14-12(4)19(8-9-21-16(14)20)11(3)13-6-5-7-18-15(13)17/h5-7,10-11H,8-9H2,1-4H3,(H2,17,18).
What are the key properties of 4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one?
4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one has a molecular weight of 289.38 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one is sourced from PubChem (CID 176927886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).