N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide

C23H18N2O4 — CID 9451735

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C23H18N2O4/c26-23(24-17-8-10-20-21(14-17)28-12-4-11-27-20)16-7-9-19-18(13-16)22(29-25-19)15-5-2-1-3-6-15/h1-3,5-10,13-14H,4,11-12H2,(H,24,26)
InChIKeyLEBQZRJCGKFCKG-UHFFFAOYSA-N
MW386.41 g/mol
LogP4.91
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide (PubChem CID 9451735) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide
PubChem CID9451735
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C23H18N2O4/c26-23(24-17-8-10-20-21(14-17)28-12-4-11-27-20)16-7-9-19-18(13-16)22(29-25-19)15-5-2-1-3-6-15/h1-3,5-10,13-14H,4,11-12H2,(H,24,26)
InChIKeyLEBQZRJCGKFCKG-UHFFFAOYSA-N
XLogP4.91
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9191614
N-(4-acetamidophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 7465275
N-(3-methylphenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 7465233
N-[4-(diethylcarbamoyl)phenyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9193125
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 41274144
N-(3-cyanophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9192548
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9268843
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-fluorobenzamide
CID 26070603
N-(3-fluorophenyl)-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide
CID 46350561
N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 119101340
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dimethylquinoxaline-6-carboxamide
CID 46563844
N-quinoxalin-6-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 4898801

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide (CID 9451735) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide is O=C(Nc1ccc2c(c1)OCCCO2)c1ccc2noc(-c3ccccc3)c2c1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide?
The InChIKey is LEBQZRJCGKFCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4/c26-23(24-17-8-10-20-21(14-17)28-12-4-11-27-20)16-7-9-19-18(13-16)22(29-25-19)15-5-2-1-3-6-15/h1-3,5-10,13-14H,4,11-12H2,(H,24,26).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide has a molecular weight of 386.41 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide is sourced from PubChem (CID 9451735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).