N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methylcyclopropane-1-carboxamide

C26H33N3O3 — CID 110234957

IUPACN-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methylcyclopropane-1-carboxamide
SMILESCC1CC1C(=O)NC(Cc1ccccc1)C(=O)N1Cc2ccccc2OCC1CN(C)C
InChIInChI=1S/C26H33N3O3/c1-18-13-22(18)25(30)27-23(14-19-9-5-4-6-10-19)26(31)29-15-20-11-7-8-12-24(20)32-17-21(29)16-28(2)3/h4-12,18,21-23H,13-17H2,1-3H3,(H,27,30)
InChIKeyWXUNKRPLHVKSKK-UHFFFAOYSA-N
MW435.57 g/mol
LogP2.72
Rot. Bonds7

About N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methylcyclopropane-1-carboxamide

N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 110234957) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methylcyclopropane-1-carboxamide
PubChem CID110234957
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC NameN-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methylcyclopropane-1-carboxamide
SMILESCC1CC1C(=O)NC(Cc1ccccc1)C(=O)N1Cc2ccccc2OCC1CN(C)C
InChIInChI=1S/C26H33N3O3/c1-18-13-22(18)25(30)27-23(14-19-9-5-4-6-10-19)26(31)29-15-20-11-7-8-12-24(20)32-17-21(29)16-28(2)3/h4-12,18,21-23H,13-17H2,1-3H3,(H,27,30)
InChIKeyWXUNKRPLHVKSKK-UHFFFAOYSA-N
XLogP2.72
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-N-[(2R)-1-[(3R)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]but-2-enamide
CID 95854601
N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxyacetamide;hydrochloride
CID 171700221
N-[(2R)-1-[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2-methoxyacetamide
CID 92551418
tert-butyl N-[1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155783241
1-[2-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 110245544
1-[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-ethylbutan-1-one
CID 92585918
(3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 174555674
(2S)-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]oxirane-2-carboxamide
CID 89347210
2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60791265
(2S)-2-[(2-methyloxolane-3-carbonyl)amino]-3-phenylpropanoic acid
CID 79750162
N-[(2S)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 31192819
N-[(2R)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 31192815

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methylcyclopropane-1-carboxamide (CID 110234957) is N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methylcyclopropane-1-carboxamide is CC1CC1C(=O)NC(Cc1ccccc1)C(=O)N1Cc2ccccc2OCC1CN(C)C.
What is the InChIKey of N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is WXUNKRPLHVKSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-18-13-22(18)25(30)27-23(14-19-9-5-4-6-10-19)26(31)29-15-20-11-7-8-12-24(20)32-17-21(29)16-28(2)3/h4-12,18,21-23H,13-17H2,1-3H3,(H,27,30).
What are the key properties of N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methylcyclopropane-1-carboxamide?
N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 110234957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).