N-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C17H22N2O3 — CID 94796962

IUPACN-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(N[C@@H]1CCN(C2CC2)C1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H22N2O3/c20-17(18-13-6-7-19(11-13)14-3-4-14)12-2-5-15-16(10-12)22-9-1-8-21-15/h2,5,10,13-14H,1,3-4,6-9,11H2,(H,18,20)/t13-/m1/s1
InChIKeyGXDGVIDZVOUMEO-CYBMUJFWSA-N
MW302.37 g/mol
LogP1.81
Rot. Bonds3

About N-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 94796962) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is N-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID94796962
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC NameN-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(N[C@@H]1CCN(C2CC2)C1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H22N2O3/c20-17(18-13-6-7-19(11-13)14-3-4-14)12-2-5-15-16(10-12)22-9-1-8-21-15/h2,5,10,13-14H,1,3-4,6-9,11H2,(H,18,20)/t13-/m1/s1
InChIKeyGXDGVIDZVOUMEO-CYBMUJFWSA-N
XLogP1.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide with MolForge

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Related Compounds

N-(1-cyclopropylpyrrolidin-3-yl)-3,4-difluorobenzamide
CID 47938545
N-(1-benzylpiperidin-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 2814953
N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 54579739
N-(4-ethylcyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 112816440
3-bromo-4-chloro-N-(1-cyclopropylpyrrolidin-3-yl)benzamide
CID 103841788
N-(1-cyclopropylpyrrolidin-3-yl)-3-methylbenzamide
CID 47938718
tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
CID 71629432
2-amino-N-(1-cyclopropylpyrrolidin-3-yl)pyridine-4-carboxamide
CID 62161092
N-(1-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 22313423
N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide
CID 110866984
tert-butyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
CID 71630800
N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 118788009

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 94796962) is N-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is O=C(N[C@@H]1CCN(C2CC2)C1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is GXDGVIDZVOUMEO-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-17(18-13-6-7-19(11-13)14-3-4-14)12-2-5-15-16(10-12)22-9-1-8-21-15/h2,5,10,13-14H,1,3-4,6-9,11H2,(H,18,20)/t13-/m1/s1.
What are the key properties of N-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 302.37 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 94796962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).