N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide

C22H23N5O4 — CID 156843010

IUPACN-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide
SMILESCc1cnc(C(=O)NC2COc3cc(C#N)ccc3N(C)C2=O)nc1C1CCOCC1
InChIInChI=1S/C22H23N5O4/c1-13-11-24-20(26-19(13)15-5-7-30-8-6-15)21(28)25-16-12-31-18-9-14(10-23)3-4-17(18)27(2)22(16)29/h3-4,9,11,15-16H,5-8,12H2,1-2H3,(H,25,28)
InChIKeyLKFVWUSFGLJBIZ-UHFFFAOYSA-N
MW421.46 g/mol
LogP1.70
Rot. Bonds3

About N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide

N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide (PubChem CID 156843010) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide
PubChem CID156843010
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC NameN-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide
SMILESCc1cnc(C(=O)NC2COc3cc(C#N)ccc3N(C)C2=O)nc1C1CCOCC1
InChIInChI=1S/C22H23N5O4/c1-13-11-24-20(26-19(13)15-5-7-30-8-6-15)21(28)25-16-12-31-18-9-14(10-23)3-4-17(18)27(2)22(16)29/h3-4,9,11,15-16H,5-8,12H2,1-2H3,(H,25,28)
InChIKeyLKFVWUSFGLJBIZ-UHFFFAOYSA-N
XLogP1.70
TPSA117.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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
N-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide
CID 156842931
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
(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile
CID 168751205
5-chloro-N-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(4-cyanophenyl)pyrimidine-2-carboxamide
CID 156843048
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-(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
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-(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
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
5-benzyl-N-[8-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146226070
7-(2,6-difluorophenyl)-6-ethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 145225691

Frequently Asked Questions

What is the IUPAC name of N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide?
The IUPAC name of 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) is N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide.
What is the SMILES notation for N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide?
The canonical SMILES for N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide is Cc1cnc(C(=O)NC2COc3cc(C#N)ccc3N(C)C2=O)nc1C1CCOCC1.
What is the InChIKey of N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide?
The InChIKey is LKFVWUSFGLJBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-13-11-24-20(26-19(13)15-5-7-30-8-6-15)21(28)25-16-12-31-18-9-14(10-23)3-4-17(18)27(2)22(16)29/h3-4,9,11,15-16H,5-8,12H2,1-2H3,(H,25,28).
What are the key properties of N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide?
N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide has a molecular weight of 421.46 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide is sourced from PubChem (CID 156843010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).