4-(4-cyclopropylimidazol-1-yl)-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-morpholin-4-ylpyridine-2-carboxamide

C27H28N8O3 — CID 139581341

IUPAC4-(4-cyclopropylimidazol-1-yl)-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-morpholin-4-ylpyridine-2-carboxamide
SMILESC[C@H]1COc2c(NC(=O)c3cc(-n4cnc(C5CC5)c4)c(N4CCOCC4)cn3)cccc2-c2nncn21
InChIInChI=1S/C27H28N8O3/c1-17-14-38-25-19(26-32-30-16-35(17)26)3-2-4-20(25)31-27(36)21-11-23(34-13-22(29-15-34)18-5-6-18)24(12-28-21)33-7-9-37-10-8-33/h2-4,11-13,15-18H,5-10,14H2,1H3,(H,31,36)/t17-/m0/s1
InChIKeyFDRPCXQUNWVGOV-KRWDZBQOSA-N
MW512.57 g/mol
LogP3.45
Rot. Bonds5

About 4-(4-cyclopropylimidazol-1-yl)-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-morpholin-4-ylpyridine-2-carboxamide

4-(4-cyclopropylimidazol-1-yl)-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-morpholin-4-ylpyridine-2-carboxamide (PubChem CID 139581341) has the molecular formula C27H28N8O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-morpholin-4-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-(4-cyclopropylimidazol-1-yl)-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-morpholin-4-ylpyridine-2-carboxamide
PubChem CID139581341
Molecular FormulaC27H28N8O3
Molecular Weight512.57 g/mol
Exact Mass512.23
IUPAC Name4-(4-cyclopropylimidazol-1-yl)-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-morpholin-4-ylpyridine-2-carboxamide
SMILESC[C@H]1COc2c(NC(=O)c3cc(-n4cnc(C5CC5)c4)c(N4CCOCC4)cn3)cccc2-c2nncn21
InChIInChI=1S/C27H28N8O3/c1-17-14-38-25-19(26-32-30-16-35(17)26)3-2-4-20(25)31-27(36)21-11-23(34-13-22(29-15-34)18-5-6-18)24(12-28-21)33-7-9-37-10-8-33/h2-4,11-13,15-18H,5-10,14H2,1H3,(H,31,36)/t17-/m0/s1
InChIKeyFDRPCXQUNWVGOV-KRWDZBQOSA-N
XLogP3.45
TPSA112.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-(4-cyclopropylimidazol-1-yl)-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-morpholin-4-ylpyridine-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

US10919911, Example 40
CID 139581181
US10919911, Example 10
CID 139581348
6-(cyclopropanecarbonylamino)-4-[3-[5-(diethylcarbamoyl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028701
6-(cyclopropanecarbonylamino)-4-[3-[5-(dimethylcarbamoyl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028746
(2S)-1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-2-carboxamide
CID 127029085
15-(4-Methylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 138458386
US10919911, Example 32
CID 139581153
US10919911, Example 1
CID 139581177
US10919911, Example 2
CID 139581182
US10919911, Example 16
CID 139581198
US10919911, Example 9
CID 139581200
US10919911, Example 8
CID 139581234

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-morpholin-4-ylpyridine-2-carboxamide?
The IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-morpholin-4-ylpyridine-2-carboxamide (CID 139581341) is 4-(4-cyclopropylimidazol-1-yl)-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-morpholin-4-ylpyridine-2-carboxamide.
What is the SMILES notation for 4-(4-cyclopropylimidazol-1-yl)-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-morpholin-4-ylpyridine-2-carboxamide?
The canonical SMILES for 4-(4-cyclopropylimidazol-1-yl)-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-morpholin-4-ylpyridine-2-carboxamide is C[C@H]1COc2c(NC(=O)c3cc(-n4cnc(C5CC5)c4)c(N4CCOCC4)cn3)cccc2-c2nncn21.
What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-morpholin-4-ylpyridine-2-carboxamide?
The InChIKey is FDRPCXQUNWVGOV-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H28N8O3/c1-17-14-38-25-19(26-32-30-16-35(17)26)3-2-4-20(25)31-27(36)21-11-23(34-13-22(29-15-34)18-5-6-18)24(12-28-21)33-7-9-37-10-8-33/h2-4,11-13,15-18H,5-10,14H2,1H3,(H,31,36)/t17-/m0/s1.
What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-morpholin-4-ylpyridine-2-carboxamide?
4-(4-cyclopropylimidazol-1-yl)-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-morpholin-4-ylpyridine-2-carboxamide has a molecular weight of 512.57 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylimidazol-1-yl)-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-5-morpholin-4-ylpyridine-2-carboxamide is sourced from PubChem (CID 139581341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).