4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide

C23H24N6O3 — CID 168751216

IUPAC4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide
SMILES[C-]#[N+]c1ccc2c(c1)OC[C@H](NC(=O)c1ncc(C)c(N3CC4CCC3C4)n1)C(=O)N2C
InChIInChI=1S/C23H24N6O3/c1-13-10-25-20(27-21(13)29-11-14-4-6-16(29)8-14)22(30)26-17-12-32-19-9-15(24-2)5-7-18(19)28(3)23(17)31/h5,7,9-10,14,16-17H,4,6,8,11-12H2,1,3H3,(H,26,30)/t14?,16?,17-/m0/s1
InChIKeyJHWYMQQLILCZBX-PREGVCBESA-N
MW432.48 g/mol
LogP2.48
Rot. Bonds3

About 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide

4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide (PubChem CID 168751216) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide
PubChem CID168751216
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide
SMILES[C-]#[N+]c1ccc2c(c1)OC[C@H](NC(=O)c1ncc(C)c(N3CC4CCC3C4)n1)C(=O)N2C
InChIInChI=1S/C23H24N6O3/c1-13-10-25-20(27-21(13)29-11-14-4-6-16(29)8-14)22(30)26-17-12-32-19-9-15(24-2)5-7-18(19)28(3)23(17)31/h5,7,9-10,14,16-17H,4,6,8,11-12H2,1,3H3,(H,26,30)/t14?,16?,17-/m0/s1
InChIKeyJHWYMQQLILCZBX-PREGVCBESA-N
XLogP2.48
TPSA92.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide?
The IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide (CID 168751216) is 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide.
What is the SMILES notation for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide?
The canonical SMILES for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide is [C-]#[N+]c1ccc2c(c1)OC[C@H](NC(=O)c1ncc(C)c(N3CC4CCC3C4)n1)C(=O)N2C.
What is the InChIKey of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide?
The InChIKey is JHWYMQQLILCZBX-PREGVCBESA-N. The full InChI is InChI=1S/C23H24N6O3/c1-13-10-25-20(27-21(13)29-11-14-4-6-16(29)8-14)22(30)26-17-12-32-19-9-15(24-2)5-7-18(19)28(3)23(17)31/h5,7,9-10,14,16-17H,4,6,8,11-12H2,1,3H3,(H,26,30)/t14?,16?,17-/m0/s1.
What are the key properties of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide?
4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide has a molecular weight of 432.48 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide is sourced from PubChem (CID 168751216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).