7-(3-amino-3-oxopropyl)-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C16H23N3O3 — CID 91921119

IUPAC7-(3-amino-3-oxopropyl)-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCC(C)NC(=O)N1CCOc2ccc(CCC(N)=O)cc2C1
InChIInChI=1S/C16H23N3O3/c1-11(2)18-16(21)19-7-8-22-14-5-3-12(4-6-15(17)20)9-13(14)10-19/h3,5,9,11H,4,6-8,10H2,1-2H3,(H2,17,20)(H,18,21)
InChIKeySZDJKEOYAHXKQX-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.42
Rot. Bonds4

About 7-(3-amino-3-oxopropyl)-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

7-(3-amino-3-oxopropyl)-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 91921119) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 7-(3-amino-3-oxopropyl)-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name7-(3-amino-3-oxopropyl)-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID91921119
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name7-(3-amino-3-oxopropyl)-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCC(C)NC(=O)N1CCOc2ccc(CCC(N)=O)cc2C1
InChIInChI=1S/C16H23N3O3/c1-11(2)18-16(21)19-7-8-22-14-5-3-12(4-6-15(17)20)9-13(14)10-19/h3,5,9,11H,4,6-8,10H2,1-2H3,(H2,17,20)(H,18,21)
InChIKeySZDJKEOYAHXKQX-UHFFFAOYSA-N
XLogP1.42
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-(3-amino-3-oxopropyl)-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide with MolForge

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Related Compounds

3-[4-(3-fluoro-4-methoxybenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide
CID 91910067
N-[(2R)-butan-2-yl]-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 129349492
7-[3-(cyclopropylmethylamino)-3-oxopropyl]-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91910075
7-(hydroxymethyl)-N-[(2R)-1-(6-methyl-2-pyridinyl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 126423564
4-amino-1-(2,3-dihydro-1-benzofuran-5-yl)pentan-3-one
CID 116551761
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpropanamide
CID 18121372
7-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91921113
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
1-(2,3-dihydro-1-benzofuran-5-yl)-4-methoxypentan-3-one
CID 79617126
N-cyclopentyl-7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91912129
6-amino-1-(2,3-dihydro-1-benzofuran-5-yl)heptan-3-one
CID 116571723

Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-3-oxopropyl)-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 7-(3-amino-3-oxopropyl)-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 91921119) is 7-(3-amino-3-oxopropyl)-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 7-(3-amino-3-oxopropyl)-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 7-(3-amino-3-oxopropyl)-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is CC(C)NC(=O)N1CCOc2ccc(CCC(N)=O)cc2C1.
What is the InChIKey of 7-(3-amino-3-oxopropyl)-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is SZDJKEOYAHXKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-11(2)18-16(21)19-7-8-22-14-5-3-12(4-6-15(17)20)9-13(14)10-19/h3,5,9,11H,4,6-8,10H2,1-2H3,(H2,17,20)(H,18,21).
What are the key properties of 7-(3-amino-3-oxopropyl)-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
7-(3-amino-3-oxopropyl)-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 305.38 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-amino-3-oxopropyl)-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 91921119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).