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

C23H17F2N5O3 — CID 168751240

IUPAC4-(3,4-difluorophenyl)-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(-c3ccc(F)c(F)c3)n1)C(=O)N2C
InChIInChI=1S/C23H17F2N5O3/c1-12-10-27-21(29-20(12)13-4-6-15(24)16(25)8-13)22(31)28-17-11-33-19-9-14(26-2)5-7-18(19)30(3)23(17)32/h4-10,17H,11H2,1,3H3,(H,28,31)/t17-/m0/s1
InChIKeyCUBQCABFJPBDJX-KRWDZBQOSA-N
MW449.42 g/mol
LogP3.43
Rot. Bonds3

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

4-(3,4-difluorophenyl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide (PubChem CID 168751240) has the molecular formula C23H17F2N5O3 and a molecular weight of 449.42 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide
PubChem CID168751240
Molecular FormulaC23H17F2N5O3
Molecular Weight449.42 g/mol
Exact Mass449.13
IUPAC Name4-(3,4-difluorophenyl)-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(-c3ccc(F)c(F)c3)n1)C(=O)N2C
InChIInChI=1S/C23H17F2N5O3/c1-12-10-27-21(29-20(12)13-4-6-15(24)16(25)8-13)22(31)28-17-11-33-19-9-14(26-2)5-7-18(19)30(3)23(17)32/h4-10,17H,11H2,1,3H3,(H,28,31)/t17-/m0/s1
InChIKeyCUBQCABFJPBDJX-KRWDZBQOSA-N
XLogP3.43
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide
CID 168751248
4-(3-fluorophenyl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide
CID 168751238
4-(2-fluorophenyl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide
CID 168751254
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
5-chloro-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(3-fluoro-4-methylphenyl)pyrimidine-2-carboxamide
CID 156843131
5-chloro-4-(3-fluoro-4-methylphenyl)-N-[5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrimidine-2-carboxamide
CID 156842739
5-fluoro-N-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide
CID 156842886
4-(5-fluoro-3-pyridinyl)-5-methyl-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide
CID 156842806
5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide
CID 156842717
N-(8-bromo-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-5-methyl-4-phenylpyrimidine-2-carboxamide
CID 156843129
N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide
CID 156843010
4-(1-bicyclo[2.2.2]octanyl)-N-[(3S)-8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide
CID 168751270

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide (CID 168751240) is 4-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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(-c3ccc(F)c(F)c3)n1)C(=O)N2C.
What is the InChIKey of 4-(3,4-difluorophenyl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide?
The InChIKey is CUBQCABFJPBDJX-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H17F2N5O3/c1-12-10-27-21(29-20(12)13-4-6-15(24)16(25)8-13)22(31)28-17-11-33-19-9-14(26-2)5-7-18(19)30(3)23(17)32/h4-10,17H,11H2,1,3H3,(H,28,31)/t17-/m0/s1.
What are the key properties of 4-(3,4-difluorophenyl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide?
4-(3,4-difluorophenyl)-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 449.42 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-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 168751240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).