N-(cyclopropylmethyl)-3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide

C21H25N3O4 — CID 91921139

IUPACN-(cyclopropylmethyl)-3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide
SMILESCc1ncoc1C(=O)N1CCOc2ccc(CCC(=O)NCC3CC3)cc2C1
InChIInChI=1S/C21H25N3O4/c1-14-20(28-13-23-14)21(26)24-8-9-27-18-6-4-15(10-17(18)12-24)5-7-19(25)22-11-16-2-3-16/h4,6,10,13,16H,2-3,5,7-9,11-12H2,1H3,(H,22,25)
InChIKeyDMNITSXQEFOCPI-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.48
Rot. Bonds6

About N-(cyclopropylmethyl)-3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide

N-(cyclopropylmethyl)-3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide (PubChem CID 91921139) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide
PubChem CID91921139
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-(cyclopropylmethyl)-3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide
SMILESCc1ncoc1C(=O)N1CCOc2ccc(CCC(=O)NCC3CC3)cc2C1
InChIInChI=1S/C21H25N3O4/c1-14-20(28-13-23-14)21(26)24-8-9-27-18-6-4-15(10-17(18)12-24)5-7-19(25)22-11-16-2-3-16/h4,6,10,13,16H,2-3,5,7-9,11-12H2,1H3,(H,22,25)
InChIKeyDMNITSXQEFOCPI-UHFFFAOYSA-N
XLogP2.48
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-Isopropoxyphenyl){1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]piperidin-3-yl}methanone
CID 16188725
{1-[(4-Methyl-1,3-oxazol-5-yl)carbonyl]piperidin-3-yl}(4-phenoxyphenyl)methanone
CID 16191414
N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]-4-methyl-1,3-oxazole-5-carboxamide
CID 66635138
2-(4-Methoxybenzyl)-4-[(4-methyl-1,3-oxazol-5-yl)carbonyl]morpholine
CID 45213347
ethyl 3-[(1R,5S)-8-benzyl-2-[[(4-methyl-1,3-oxazole-5-carbonyl)amino]methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate
CID 46904747
2-ethyl-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 72929834
[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 110234923
N-(cyclopropylmethyl)-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134806901
(4-Methyl-1,3-oxazol-5-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919617
3-{4-[(4-Methyl-1,3-oxazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propanamide
CID 91921137
N-[(S)-2,3-dihydro-1-benzofuran-5-yl-(3-hydroxycyclobutyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 100153672
N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
CID 45247320

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide?
The IUPAC name of N-(cyclopropylmethyl)-3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide (CID 91921139) is N-(cyclopropylmethyl)-3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide.
What is the SMILES notation for N-(cyclopropylmethyl)-3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide?
The canonical SMILES for N-(cyclopropylmethyl)-3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide is Cc1ncoc1C(=O)N1CCOc2ccc(CCC(=O)NCC3CC3)cc2C1.
What is the InChIKey of N-(cyclopropylmethyl)-3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide?
The InChIKey is DMNITSXQEFOCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14-20(28-13-23-14)21(26)24-8-9-27-18-6-4-15(10-17(18)12-24)5-7-19(25)22-11-16-2-3-16/h4,6,10,13,16H,2-3,5,7-9,11-12H2,1H3,(H,22,25).
What are the key properties of N-(cyclopropylmethyl)-3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide?
N-(cyclopropylmethyl)-3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide has a molecular weight of 383.45 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide is sourced from PubChem (CID 91921139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).