6-chloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C20H22ClN3O3 — CID 37312968

IUPAC6-chloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(NCc1ccnc(N2CCCC2)c1)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C20H22ClN3O3/c21-16-11-15(12-17-19(16)27-9-3-8-26-17)20(25)23-13-14-4-5-22-18(10-14)24-6-1-2-7-24/h4-5,10-12H,1-3,6-9,13H2,(H,23,25)
InChIKeyGVFOXYARGPRJSX-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.43
Rot. Bonds4

About 6-chloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 37312968) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 6-chloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID37312968
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name6-chloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(NCc1ccnc(N2CCCC2)c1)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C20H22ClN3O3/c21-16-11-15(12-17-19(16)27-9-3-8-26-17)20(25)23-13-14-4-5-22-18(10-14)24-6-1-2-7-24/h4-5,10-12H,1-3,6-9,13H2,(H,23,25)
InChIKeyGVFOXYARGPRJSX-UHFFFAOYSA-N
XLogP3.43
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55707283
6-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55681414
4-phenyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 55522332
6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55509458
6-chloro-N-(2-methyl-2-piperidin-1-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55407133
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-pyrazol-1-ylbenzamide
CID 9405597
N-[[4-(butanoylamino)phenyl]methyl]-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55780759
4-(methylsulfonylmethyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 36753625
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)pyrazole-4-carboxamide
CID 55773493
5-chloro-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27540023
4-[4-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoyl]phenoxy]benzamide
CID 56545956

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 37312968) is 6-chloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is O=C(NCc1ccnc(N2CCCC2)c1)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 6-chloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is GVFOXYARGPRJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c21-16-11-15(12-17-19(16)27-9-3-8-26-17)20(25)23-13-14-4-5-22-18(10-14)24-6-1-2-7-24/h4-5,10-12H,1-3,6-9,13H2,(H,23,25).
What are the key properties of 6-chloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 387.87 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 37312968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).