N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propanamide

C16H19N3O3 — CID 60527071

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(CCC(=O)Nc2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C16H19N3O3/c1-19-11-12(10-17-19)3-6-16(20)18-13-4-5-14-15(9-13)22-8-2-7-21-14/h4-5,9-11H,2-3,6-8H2,1H3,(H,18,20)
InChIKeyMLZAJIRXZGWOOI-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.15
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propanamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propanamide (PubChem CID 60527071) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propanamide
PubChem CID60527071
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(CCC(=O)Nc2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C16H19N3O3/c1-19-11-12(10-17-19)3-6-16(20)18-13-4-5-14-15(9-13)22-8-2-7-21-14/h4-5,9-11H,2-3,6-8H2,1H3,(H,18,20)
InChIKeyMLZAJIRXZGWOOI-UHFFFAOYSA-N
XLogP2.15
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-methylpyrazol-4-yl)-N-naphthalen-2-ylpropanamide
CID 78905445
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxopentanamide
CID 60638238
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide
CID 79200438
N-(3-methoxyphenyl)-3-(1-methylpyrazol-4-yl)propanamide
CID 35532642
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)propanamide
CID 51276703
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-pyrrol-1-ylhexanamide
CID 127254983
N-(1,3-benzodioxol-5-yl)-3-pyridin-4-ylpropanamide
CID 110468454
3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 115173480

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propanamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propanamide (CID 60527071) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propanamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propanamide is Cn1cc(CCC(=O)Nc2ccc3c(c2)OCCCO3)cn1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propanamide?
The InChIKey is MLZAJIRXZGWOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-19-11-12(10-17-19)3-6-16(20)18-13-4-5-14-15(9-13)22-8-2-7-21-14/h4-5,9-11H,2-3,6-8H2,1H3,(H,18,20).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propanamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propanamide has a molecular weight of 301.35 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propanamide is sourced from PubChem (CID 60527071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).