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

C16H13ClINO3 — CID 34271644

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-iodobenzamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccc(I)cc1
InChIInChI=1S/C16H13ClINO3/c17-12-8-14-15(22-7-1-6-21-14)9-13(12)19-16(20)10-2-4-11(18)5-3-10/h2-5,8-9H,1,6-7H2,(H,19,20)
InChIKeyHERSXRJGZFDKSV-UHFFFAOYSA-N
MW429.64 g/mol
LogP4.36
Rot. Bonds2

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

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-iodobenzamide (PubChem CID 34271644) has the molecular formula C16H13ClINO3 and a molecular weight of 429.64 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-iodobenzamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-iodobenzamide
PubChem CID34271644
Molecular FormulaC16H13ClINO3
Molecular Weight429.64 g/mol
Exact Mass428.96
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-iodobenzamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccc(I)cc1
InChIInChI=1S/C16H13ClINO3/c17-12-8-14-15(22-7-1-6-21-14)9-13(12)19-16(20)10-2-4-11(18)5-3-10/h2-5,8-9H,1,6-7H2,(H,19,20)
InChIKeyHERSXRJGZFDKSV-UHFFFAOYSA-N
XLogP4.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.64
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(6-chloro-1,3-benzodioxol-5-yl)-4-iodobenzamide
CID 39728188
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(methylsulfanylmethyl)benzamide
CID 18124214
4-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)benzamide
CID 52822791
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide
CID 17400862
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylsulfinylbenzamide
CID 51278846
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 18124216
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4-difluorobenzamide
CID 39820893
5-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide
CID 34272817
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylfuran-2-carboxamide
CID 34277217
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-prop-2-enoxybenzamide
CID 39821289
5-bromo-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)thiophene-3-carboxamide
CID 39821287
N-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]phenyl]furan-2-carboxamide
CID 46461915

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-iodobenzamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-iodobenzamide (CID 34271644) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-iodobenzamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-iodobenzamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-iodobenzamide is O=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccc(I)cc1.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-iodobenzamide?
The InChIKey is HERSXRJGZFDKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClINO3/c17-12-8-14-15(22-7-1-6-21-14)9-13(12)19-16(20)10-2-4-11(18)5-3-10/h2-5,8-9H,1,6-7H2,(H,19,20).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-iodobenzamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-iodobenzamide has a molecular weight of 429.64 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-iodobenzamide is sourced from PubChem (CID 34271644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).