N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide

C19H25N3O2 — CID 86802772

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCC1Cc2ccccc21)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C19H25N3O2/c23-18(14-6-7-14)21-8-3-9-22(11-10-21)19(24)20-13-16-12-15-4-1-2-5-17(15)16/h1-2,4-5,14,16H,3,6-13H2,(H,20,24)
InChIKeyYPZAGEIVUVHQMG-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.98
Rot. Bonds3

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 86802772) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
PubChem CID86802772
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCC1Cc2ccccc21)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C19H25N3O2/c23-18(14-6-7-14)21-8-3-9-22(11-10-21)19(24)20-13-16-12-15-4-1-2-5-17(15)16/h1-2,4-5,14,16H,3,6-13H2,(H,20,24)
InChIKeyYPZAGEIVUVHQMG-UHFFFAOYSA-N
XLogP1.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidine-1-carboxamide
CID 113225865
(3R)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-(2-methyl-1,3-dioxolan-2-yl)piperidine-1-carboxamide
CID 97351555
N-(2,3-dihydro-1H-inden-1-ylmethyl)-4-(1-methylpyrrolidine-2-carbonyl)piperazine-1-carboxamide
CID 127596134
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302030
N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-(triazol-1-ylmethyl)piperidine-1-carboxamide
CID 99623368
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 66396772
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-piperidin-1-ylpropan-1-one
CID 66395436
(2S,6R)-N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-(hydroxymethyl)-6-methylmorpholine-4-carboxamide
CID 129429378
4-(aminomethyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cyclohexane-1-carboxamide
CID 79527550
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 66408469
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrrolidine-1-carboxamide
CID 112729494
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-oxoethyl]phenyl]acetamide
CID 166214928

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide (CID 86802772) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide is O=C(NCC1Cc2ccccc21)N1CCCN(C(=O)C2CC2)CC1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is YPZAGEIVUVHQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c23-18(14-6-7-14)21-8-3-9-22(11-10-21)19(24)20-13-16-12-15-4-1-2-5-17(15)16/h1-2,4-5,14,16H,3,6-13H2,(H,20,24).
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 327.43 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86802772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).