7-[3-(cyclopropylmethylamino)-3-oxopropyl]-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C18H25N3O3 — CID 91910075

IUPAC7-[3-(cyclopropylmethylamino)-3-oxopropyl]-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCNC(=O)N1CCOc2ccc(CCC(=O)NCC3CC3)cc2C1
InChIInChI=1S/C18H25N3O3/c1-19-18(23)21-8-9-24-16-6-4-13(10-15(16)12-21)5-7-17(22)20-11-14-2-3-14/h4,6,10,14H,2-3,5,7-9,11-12H2,1H3,(H,19,23)(H,20,22)
InChIKeyALHXOVMFCGWUEY-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.68
Rot. Bonds5

About 7-[3-(cyclopropylmethylamino)-3-oxopropyl]-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

7-[3-(cyclopropylmethylamino)-3-oxopropyl]-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 91910075) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 7-[3-(cyclopropylmethylamino)-3-oxopropyl]-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name7-[3-(cyclopropylmethylamino)-3-oxopropyl]-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID91910075
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name7-[3-(cyclopropylmethylamino)-3-oxopropyl]-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCNC(=O)N1CCOc2ccc(CCC(=O)NCC3CC3)cc2C1
InChIInChI=1S/C18H25N3O3/c1-19-18(23)21-8-9-24-16-6-4-13(10-15(16)12-21)5-7-17(22)20-11-14-2-3-14/h4,6,10,14H,2-3,5,7-9,11-12H2,1H3,(H,19,23)(H,20,22)
InChIKeyALHXOVMFCGWUEY-UHFFFAOYSA-N
XLogP1.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclopropylmethyl)-3-[4-(1-ethylpyrazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide
CID 91910078
7-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91921113
7-[3-(2,3-dihydro-1H-inden-1-ylamino)-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91921114
7-(3-amino-3-oxopropyl)-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91921119
3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide
CID 91921094
3-[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-diethylpropanamide
CID 91921100
N-ethyl-7-[3-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-3-oxopropyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91921110
N-cyclopentyl-7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91912129
3-(4-aminophenyl)-N-(cyclopropylmethyl)propanamide
CID 43309173
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 110792396
N-(cyclopropylmethyl)-3-phenylpropanamide
CID 51076426
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropanamide
CID 53288864

Frequently Asked Questions

What is the IUPAC name of 7-[3-(cyclopropylmethylamino)-3-oxopropyl]-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 7-[3-(cyclopropylmethylamino)-3-oxopropyl]-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 91910075) is 7-[3-(cyclopropylmethylamino)-3-oxopropyl]-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 7-[3-(cyclopropylmethylamino)-3-oxopropyl]-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 7-[3-(cyclopropylmethylamino)-3-oxopropyl]-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is CNC(=O)N1CCOc2ccc(CCC(=O)NCC3CC3)cc2C1.
What is the InChIKey of 7-[3-(cyclopropylmethylamino)-3-oxopropyl]-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is ALHXOVMFCGWUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-19-18(23)21-8-9-24-16-6-4-13(10-15(16)12-21)5-7-17(22)20-11-14-2-3-14/h4,6,10,14H,2-3,5,7-9,11-12H2,1H3,(H,19,23)(H,20,22).
What are the key properties of 7-[3-(cyclopropylmethylamino)-3-oxopropyl]-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
7-[3-(cyclopropylmethylamino)-3-oxopropyl]-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(cyclopropylmethylamino)-3-oxopropyl]-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 91910075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).