2-[3-[(4S)-2-amino-4-methyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone

C23H23FN4O2 — CID 148686273

IUPAC2-[3-[(4S)-2-amino-4-methyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone
SMILES[C-]#[N+]c1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)OC4CCCCC43)c2)nc1
InChIInChI=1S/C23H23FN4O2/c1-23(16-5-3-4-6-21(16)30-22(25)28-23)17-11-14(7-9-18(17)24)12-20(29)19-10-8-15(26-2)13-27-19/h7-11,13,16,21H,3-6,12H2,1H3,(H2,25,28)/t16?,21?,23-/m0/s1
InChIKeyNSOQDPBGANNNPV-WWRGRJRASA-N
MW406.46 g/mol
LogP4.32
Rot. Bonds4

About 2-[3-[(4S)-2-amino-4-methyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone

2-[3-[(4S)-2-amino-4-methyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone (PubChem CID 148686273) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-[3-[(4S)-2-amino-4-methyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[3-[(4S)-2-amino-4-methyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone
PubChem CID148686273
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name2-[3-[(4S)-2-amino-4-methyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone
SMILES[C-]#[N+]c1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)OC4CCCCC43)c2)nc1
InChIInChI=1S/C23H23FN4O2/c1-23(16-5-3-4-6-21(16)30-22(25)28-23)17-11-14(7-9-18(17)24)12-20(29)19-10-8-15(26-2)13-27-19/h7-11,13,16,21H,3-6,12H2,1H3,(H2,25,28)/t16?,21?,23-/m0/s1
InChIKeyNSOQDPBGANNNPV-WWRGRJRASA-N
XLogP4.32
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[(4S)-2-amino-4-methyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S)-2-amino-4-methyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone?
The IUPAC name of 2-[3-[(4S)-2-amino-4-methyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone (CID 148686273) is 2-[3-[(4S)-2-amino-4-methyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[3-[(4S)-2-amino-4-methyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone?
The canonical SMILES for 2-[3-[(4S)-2-amino-4-methyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone is [C-]#[N+]c1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)OC4CCCCC43)c2)nc1.
What is the InChIKey of 2-[3-[(4S)-2-amino-4-methyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone?
The InChIKey is NSOQDPBGANNNPV-WWRGRJRASA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-23(16-5-3-4-6-21(16)30-22(25)28-23)17-11-14(7-9-18(17)24)12-20(29)19-10-8-15(26-2)13-27-19/h7-11,13,16,21H,3-6,12H2,1H3,(H2,25,28)/t16?,21?,23-/m0/s1.
What are the key properties of 2-[3-[(4S)-2-amino-4-methyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone?
2-[3-[(4S)-2-amino-4-methyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone has a molecular weight of 406.46 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S)-2-amino-4-methyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone is sourced from PubChem (CID 148686273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).