N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)quinoline-5-carboxamide

C19H15ClN2O3 — CID 34278013

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)quinoline-5-carboxamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCCO2)c1cccc2ncccc12
InChIInChI=1S/C19H15ClN2O3/c20-14-10-17-18(25-9-3-8-24-17)11-16(14)22-19(23)13-4-1-6-15-12(13)5-2-7-21-15/h1-2,4-7,10-11H,3,8-9H2,(H,22,23)
InChIKeyYUKKMFZSCHHKON-UHFFFAOYSA-N
MW354.79 g/mol
LogP4.30
Rot. Bonds2

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)quinoline-5-carboxamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)quinoline-5-carboxamide (PubChem CID 34278013) has the molecular formula C19H15ClN2O3 and a molecular weight of 354.79 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)quinoline-5-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)quinoline-5-carboxamide
PubChem CID34278013
Molecular FormulaC19H15ClN2O3
Molecular Weight354.79 g/mol
Exact Mass354.08
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)quinoline-5-carboxamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCCO2)c1cccc2ncccc12
InChIInChI=1S/C19H15ClN2O3/c20-14-10-17-18(25-9-3-8-24-17)11-16(14)22-19(23)13-4-1-6-15-12(13)5-2-7-21-15/h1-2,4-7,10-11H,3,8-9H2,(H,22,23)
InChIKeyYUKKMFZSCHHKON-UHFFFAOYSA-N
XLogP4.30
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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)quinoline-5-carboxamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)quinoline-5-carboxamide (CID 34278013) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)quinoline-5-carboxamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)quinoline-5-carboxamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)quinoline-5-carboxamide is O=C(Nc1cc2c(cc1Cl)OCCCO2)c1cccc2ncccc12.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)quinoline-5-carboxamide?
The InChIKey is YUKKMFZSCHHKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3/c20-14-10-17-18(25-9-3-8-24-17)11-16(14)22-19(23)13-4-1-6-15-12(13)5-2-7-21-15/h1-2,4-7,10-11H,3,8-9H2,(H,22,23).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)quinoline-5-carboxamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)quinoline-5-carboxamide has a molecular weight of 354.79 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)quinoline-5-carboxamide is sourced from PubChem (CID 34278013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).