N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

C23H25N3O4 — CID 55579509

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(NC(=O)c1nn(C(C)C)c(=O)c2ccccc12)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H25N3O4/c1-14(2)26-23(28)18-8-5-4-7-17(18)21(25-26)22(27)24-15(3)16-9-10-19-20(13-16)30-12-6-11-29-19/h4-5,7-10,13-15H,6,11-12H2,1-3H3,(H,24,27)
InChIKeyWERBGXVHKMBQTR-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.63
Rot. Bonds4

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 55579509) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID55579509
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(NC(=O)c1nn(C(C)C)c(=O)c2ccccc12)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H25N3O4/c1-14(2)26-23(28)18-8-5-4-7-17(18)21(25-26)22(27)24-15(3)16-9-10-19-20(13-16)30-12-6-11-29-19/h4-5,7-10,13-15H,6,11-12H2,1-3H3,(H,24,27)
InChIKeyWERBGXVHKMBQTR-UHFFFAOYSA-N
XLogP3.63
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 18143477
4-oxo-3-propan-2-yl-N-[1-(3-propan-2-yloxyphenyl)ethyl]phthalazine-1-carboxamide
CID 46470773
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721
methyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate
CID 87040056
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 39496942
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55907985
N-[1-(4-methoxyphenyl)propyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78798678
N-(3-methylpentan-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 86839446
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 43026096
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 55580755
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 39496154
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55580859

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (CID 55579509) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is CC(NC(=O)c1nn(C(C)C)c(=O)c2ccccc12)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is WERBGXVHKMBQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-14(2)26-23(28)18-8-5-4-7-17(18)21(25-26)22(27)24-15(3)16-9-10-19-20(13-16)30-12-6-11-29-19/h4-5,7-10,13-15H,6,11-12H2,1-3H3,(H,24,27).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 55579509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).