N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide

C22H22ClN3O3 — CID 78864617

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)c(C)n1Cc1ccccn1
InChIInChI=1S/C22H22ClN3O3/c1-14-10-17(15(2)26(14)13-16-6-3-4-7-24-16)22(27)25-19-12-21-20(11-18(19)23)28-8-5-9-29-21/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3,(H,25,27)
InChIKeyBXTVIXOOGHBOAX-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.62
Rot. Bonds4

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 78864617) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
PubChem CID78864617
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)c(C)n1Cc1ccccn1
InChIInChI=1S/C22H22ClN3O3/c1-14-10-17(15(2)26(14)13-16-6-3-4-7-24-16)22(27)25-19-12-21-20(11-18(19)23)28-8-5-9-29-21/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3,(H,25,27)
InChIKeyBXTVIXOOGHBOAX-UHFFFAOYSA-N
XLogP4.62
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide (CID 78864617) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)c(C)n1Cc1ccccn1.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is BXTVIXOOGHBOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-14-10-17(15(2)26(14)13-16-6-3-4-7-24-16)22(27)25-19-12-21-20(11-18(19)23)28-8-5-9-29-21/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3,(H,25,27).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 78864617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).