N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(2-methylpropyl)-2H-pyrrole-5-carboxamide

C19H23N3O3 — CID 158982673

IUPACN-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(2-methylpropyl)-2H-pyrrole-5-carboxamide
SMILESCC(C)CC1=CC(C(=O)N[C@H]2COc3ccccc3N(C)C2=O)=NC1
InChIInChI=1S/C19H23N3O3/c1-12(2)8-13-9-14(20-10-13)18(23)21-15-11-25-17-7-5-4-6-16(17)22(3)19(15)24/h4-7,9,12,15H,8,10-11H2,1-3H3,(H,21,23)/t15-/m0/s1
InChIKeyJPEWANBEOCAOOJ-HNNXBMFYSA-N
MW341.41 g/mol
LogP1.95
Rot. Bonds4

About N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(2-methylpropyl)-2H-pyrrole-5-carboxamide

N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(2-methylpropyl)-2H-pyrrole-5-carboxamide (PubChem CID 158982673) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(2-methylpropyl)-2H-pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(2-methylpropyl)-2H-pyrrole-5-carboxamide
PubChem CID158982673
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC NameN-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(2-methylpropyl)-2H-pyrrole-5-carboxamide
SMILESCC(C)CC1=CC(C(=O)N[C@H]2COc3ccccc3N(C)C2=O)=NC1
InChIInChI=1S/C19H23N3O3/c1-12(2)8-13-9-14(20-10-13)18(23)21-15-11-25-17-7-5-4-6-16(17)22(3)19(15)24/h4-7,9,12,15H,8,10-11H2,1-3H3,(H,21,23)/t15-/m0/s1
InChIKeyJPEWANBEOCAOOJ-HNNXBMFYSA-N
XLogP1.95
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-pentyl-2H-pyrrole-5-carboxamide
CID 157211284
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 118557145
2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide
CID 146094463
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 138548748
5-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1-(1-phenylethyl)pyrazole-3-carboxamide
CID 118557391
1-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
CID 118557523
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)propanamide
CID 10202061
7-bromo-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-benzothiazole-2-carboxamide
CID 130299059
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide
CID 10295435
3-benzyl-N-[7-[1-(2-cyanoethyl)tetrazol-5-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2H-pyrrole-5-carboxamide
CID 161436535
(5S)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
CID 156678091
5-(2,3-dihydro-1H-inden-1-yl)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 174232330

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(2-methylpropyl)-2H-pyrrole-5-carboxamide?
The IUPAC name of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(2-methylpropyl)-2H-pyrrole-5-carboxamide (CID 158982673) is N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(2-methylpropyl)-2H-pyrrole-5-carboxamide.
What is the SMILES notation for N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(2-methylpropyl)-2H-pyrrole-5-carboxamide?
The canonical SMILES for N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(2-methylpropyl)-2H-pyrrole-5-carboxamide is CC(C)CC1=CC(C(=O)N[C@H]2COc3ccccc3N(C)C2=O)=NC1.
What is the InChIKey of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(2-methylpropyl)-2H-pyrrole-5-carboxamide?
The InChIKey is JPEWANBEOCAOOJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-12(2)8-13-9-14(20-10-13)18(23)21-15-11-25-17-7-5-4-6-16(17)22(3)19(15)24/h4-7,9,12,15H,8,10-11H2,1-3H3,(H,21,23)/t15-/m0/s1.
What are the key properties of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(2-methylpropyl)-2H-pyrrole-5-carboxamide?
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(2-methylpropyl)-2H-pyrrole-5-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(2-methylpropyl)-2H-pyrrole-5-carboxamide is sourced from PubChem (CID 158982673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).