9-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide

C22H31N3O3 — CID 120991486

IUPAC9-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESCCC1Oc2cc(C(C)NC(=O)C3CC4CCCC(C3)C4N)ccc2NC1=O
InChIInChI=1S/C22H31N3O3/c1-3-18-22(27)25-17-8-7-13(11-19(17)28-18)12(2)24-21(26)16-9-14-5-4-6-15(10-16)20(14)23/h7-8,11-12,14-16,18,20H,3-6,9-10,23H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyXGSXYYCQGGAGGI-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.13
Rot. Bonds4

About 9-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide

9-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 120991486) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 9-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name9-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
PubChem CID120991486
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name9-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESCCC1Oc2cc(C(C)NC(=O)C3CC4CCCC(C3)C4N)ccc2NC1=O
InChIInChI=1S/C22H31N3O3/c1-3-18-22(27)25-17-8-7-13(11-19(17)28-18)12(2)24-21(26)16-9-14-5-4-6-15(10-16)20(14)23/h7-8,11-12,14-16,18,20H,3-6,9-10,23H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyXGSXYYCQGGAGGI-UHFFFAOYSA-N
XLogP3.13
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 9-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide with MolForge

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Related Compounds

(1R,2R,4S)-N-[(1S)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 129397209
N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119806820
2-(4-aminophenyl)-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]acetamide;hydrochloride
CID 119806806
(2S)-2-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-methylpentanamide
CID 119806857
4-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]butanamide
CID 119336842
1-(cyclohex-3-en-1-ylmethyl)-3-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]urea
CID 127386032
N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119806850
N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-(methylamino)butanamide
CID 119806809
N-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]-2-propylsulfanylacetamide
CID 96519987
9-amino-N-[1-(3,5-dimethylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120989321
2-ethoxy-N-[(1R)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]benzamide
CID 96519992
2-ethoxy-N-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]benzamide
CID 96519991

Frequently Asked Questions

What is the IUPAC name of 9-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 9-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide (CID 120991486) is 9-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 9-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 9-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide is CCC1Oc2cc(C(C)NC(=O)C3CC4CCCC(C3)C4N)ccc2NC1=O.
What is the InChIKey of 9-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is XGSXYYCQGGAGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-3-18-22(27)25-17-8-7-13(11-19(17)28-18)12(2)24-21(26)16-9-14-5-4-6-15(10-16)20(14)23/h7-8,11-12,14-16,18,20H,3-6,9-10,23H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 9-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
9-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 120991486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).