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

C25H27N5O3 — CID 168751270

IUPAC4-(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
SMILESCc1cnc(C(=O)N[C@H]2COc3cc(C#N)ccc3N(C)C2=O)nc1C12CCC(CC1)CC2
InChIInChI=1S/C25H27N5O3/c1-15-13-27-22(29-21(15)25-8-5-16(6-9-25)7-10-25)23(31)28-18-14-33-20-11-17(12-26)3-4-19(20)30(2)24(18)32/h3-4,11,13,16,18H,5-10,14H2,1-2H3,(H,28,31)/t16?,18-,25?/m0/s1
InChIKeyXJYWWUVFTYGYAL-OHWUJUKESA-N
MW445.52 g/mol
LogP3.03
Rot. Bonds3

About 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

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 (PubChem CID 168751270) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID168751270
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name4-(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
SMILESCc1cnc(C(=O)N[C@H]2COc3cc(C#N)ccc3N(C)C2=O)nc1C12CCC(CC1)CC2
InChIInChI=1S/C25H27N5O3/c1-15-13-27-22(29-21(15)25-8-5-16(6-9-25)7-10-25)23(31)28-18-14-33-20-11-17(12-26)3-4-19(20)30(2)24(18)32/h3-4,11,13,16,18H,5-10,14H2,1-2H3,(H,28,31)/t16?,18-,25?/m0/s1
InChIKeyXJYWWUVFTYGYAL-OHWUJUKESA-N
XLogP3.03
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
(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-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
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide
CID 130299197
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc(C(=O)N[C@H]2COc3cc(C#N)ccc3N(C)C2=O)nc1C12CCC(CC1)CC2.
What is the InChIKey of 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?
The InChIKey is XJYWWUVFTYGYAL-OHWUJUKESA-N. The full InChI is InChI=1S/C25H27N5O3/c1-15-13-27-22(29-21(15)25-8-5-16(6-9-25)7-10-25)23(31)28-18-14-33-20-11-17(12-26)3-4-19(20)30(2)24(18)32/h3-4,11,13,16,18H,5-10,14H2,1-2H3,(H,28,31)/t16?,18-,25?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 445.52 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168751270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).