N-[(1R)-1-[4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-methyl-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide

C22H22N4O4 — CID 171910907

IUPACN-[(1R)-1-[4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-methyl-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide
SMILESCc1oc([C@@H](C)NC(=O)c2ccccn2)nc1C(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C22H22N4O4/c1-14(24-20(27)17-8-5-6-10-23-17)21-25-19(15(2)30-21)22(28)26-11-12-29-18-9-4-3-7-16(18)13-26/h3-10,14H,11-13H2,1-2H3,(H,24,27)/t14-/m1/s1
InChIKeyKMCVXIGURZBJNW-CQSZACIVSA-N
MW406.44 g/mol
LogP2.90
Rot. Bonds4

About N-[(1R)-1-[4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-methyl-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide

N-[(1R)-1-[4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-methyl-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide (PubChem CID 171910907) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[(1R)-1-[4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-methyl-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-methyl-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide
PubChem CID171910907
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-[(1R)-1-[4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-methyl-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide
SMILESCc1oc([C@@H](C)NC(=O)c2ccccn2)nc1C(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C22H22N4O4/c1-14(24-20(27)17-8-5-6-10-23-17)21-25-19(15(2)30-21)22(28)26-11-12-29-18-9-4-3-7-16(18)13-26/h3-10,14H,11-13H2,1-2H3,(H,24,27)/t14-/m1/s1
InChIKeyKMCVXIGURZBJNW-CQSZACIVSA-N
XLogP2.90
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-[4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-methyl-1,3-oxazol-2-yl]ethyl]pyridine-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

(4-chloro-2-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150659
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine-2-carboxamide
CID 18158025
formic acid;3-methyl-N-[(1R)-1-[5-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide
CID 172896885
2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 107904804
(5-chlorofuran-2-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 113226277
(5-bromo-2-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 62954264
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(methylamino)-3-pyridinyl]methanone
CID 81235633
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-hydroxyphenyl)methanone
CID 61149413
(5-amino-2-methyl-3-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61218384
N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 126435475
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
(3-bromo-4-methylphenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 79466189

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-methyl-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide?
The IUPAC name of N-[(1R)-1-[4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-methyl-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide (CID 171910907) is N-[(1R)-1-[4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-methyl-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-methyl-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-methyl-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide is Cc1oc([C@@H](C)NC(=O)c2ccccn2)nc1C(=O)N1CCOc2ccccc2C1.
What is the InChIKey of N-[(1R)-1-[4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-methyl-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide?
The InChIKey is KMCVXIGURZBJNW-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-14(24-20(27)17-8-5-6-10-23-17)21-25-19(15(2)30-21)22(28)26-11-12-29-18-9-4-3-7-16(18)13-26/h3-10,14H,11-13H2,1-2H3,(H,24,27)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-[4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-methyl-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide?
N-[(1R)-1-[4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-methyl-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-methyl-1,3-oxazol-2-yl]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 171910907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).