N-[5-chloro-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoylamino]phenyl]furan-2-carboxamide

C23H21ClN2O5 — CID 86944385

IUPACN-[5-chloro-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoylamino]phenyl]furan-2-carboxamide
SMILESO=C(CCc1ccc2c(c1)OCCCO2)Nc1ccc(Cl)cc1NC(=O)c1ccco1
InChIInChI=1S/C23H21ClN2O5/c24-16-6-7-17(18(14-16)26-23(28)20-3-1-10-30-20)25-22(27)9-5-15-4-8-19-21(13-15)31-12-2-11-29-19/h1,3-4,6-8,10,13-14H,2,5,9,11-12H2,(H,25,27)(H,26,28)
InChIKeyVHEKFXQVAHKTPD-UHFFFAOYSA-N
MW440.88 g/mol
LogP4.92
Rot. Bonds6

About N-[5-chloro-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoylamino]phenyl]furan-2-carboxamide

N-[5-chloro-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoylamino]phenyl]furan-2-carboxamide (PubChem CID 86944385) has the molecular formula C23H21ClN2O5 and a molecular weight of 440.88 g/mol. Its IUPAC name is N-[5-chloro-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoylamino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoylamino]phenyl]furan-2-carboxamide
PubChem CID86944385
Molecular FormulaC23H21ClN2O5
Molecular Weight440.88 g/mol
Exact Mass440.11
IUPAC NameN-[5-chloro-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoylamino]phenyl]furan-2-carboxamide
SMILESO=C(CCc1ccc2c(c1)OCCCO2)Nc1ccc(Cl)cc1NC(=O)c1ccco1
InChIInChI=1S/C23H21ClN2O5/c24-16-6-7-17(18(14-16)26-23(28)20-3-1-10-30-20)25-22(27)9-5-15-4-8-19-21(13-15)31-12-2-11-29-19/h1,3-4,6-8,10,13-14H,2,5,9,11-12H2,(H,25,27)(H,26,28)
InChIKeyVHEKFXQVAHKTPD-UHFFFAOYSA-N
XLogP4.92
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17492812
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N-[2-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-4-chlorobenzamide
CID 31967410
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CID 17400861
N-[5-chloro-2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]furan-2-carboxamide
CID 55811982
N-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 110767505
3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-piperidin-1-ylphenyl)propanamide
CID 16574876
N-(2,4-dichlorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propanamide
CID 5055071
N-(2,4-dichlorophenyl)furan-2-carboxamide
CID 3105425
N-[5-chloro-2-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoylamino]phenyl]furan-2-carboxamide
CID 55934136
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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoylamino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[5-chloro-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoylamino]phenyl]furan-2-carboxamide (CID 86944385) is N-[5-chloro-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoylamino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[5-chloro-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoylamino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[5-chloro-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoylamino]phenyl]furan-2-carboxamide is O=C(CCc1ccc2c(c1)OCCCO2)Nc1ccc(Cl)cc1NC(=O)c1ccco1.
What is the InChIKey of N-[5-chloro-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoylamino]phenyl]furan-2-carboxamide?
The InChIKey is VHEKFXQVAHKTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O5/c24-16-6-7-17(18(14-16)26-23(28)20-3-1-10-30-20)25-22(27)9-5-15-4-8-19-21(13-15)31-12-2-11-29-19/h1,3-4,6-8,10,13-14H,2,5,9,11-12H2,(H,25,27)(H,26,28).
What are the key properties of N-[5-chloro-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoylamino]phenyl]furan-2-carboxamide?
N-[5-chloro-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoylamino]phenyl]furan-2-carboxamide has a molecular weight of 440.88 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoylamino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 86944385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).