N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

C19H15ClN4O4 — CID 8785036

IUPACN-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(N/N=C\c1cc(Cl)c2c(c1)OCCCO2)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H15ClN4O4/c20-14-8-11(9-15-17(14)28-7-3-6-27-15)10-21-23-19(26)16-12-4-1-2-5-13(12)18(25)24-22-16/h1-2,4-5,8-10H,3,6-7H2,(H,23,26)(H,24,25)/b21-10-
InChIKeyRLBAVEZQTONNIF-FBHDLOMBSA-N
MW398.81 g/mol
LogP2.50
Rot. Bonds3

About N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 8785036) has the molecular formula C19H15ClN4O4 and a molecular weight of 398.81 g/mol. Its IUPAC name is N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID8785036
Molecular FormulaC19H15ClN4O4
Molecular Weight398.81 g/mol
Exact Mass398.08
IUPAC NameN-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(N/N=C\c1cc(Cl)c2c(c1)OCCCO2)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H15ClN4O4/c20-14-8-11(9-15-17(14)28-7-3-6-27-15)10-21-23-19(26)16-12-4-1-2-5-13(12)18(25)24-22-16/h1-2,4-5,8-10H,3,6-7H2,(H,23,26)(H,24,25)/b21-10-
InChIKeyRLBAVEZQTONNIF-FBHDLOMBSA-N
XLogP2.50
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-methylbenzamide
CID 9295869
N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7530707
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176992
N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177076
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912856
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-nitrobenzamide
CID 9194702
N-[(Z)-(2-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177065
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135594504
methyl N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]carbamate
CID 9143039
N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-4-ethylbenzamide
CID 9180295
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-5-ethyl-4-methylthiophene-2-carboxamide
CID 9294090
1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea
CID 9217044

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (CID 8785036) is N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is O=C(N/N=C\c1cc(Cl)c2c(c1)OCCCO2)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is RLBAVEZQTONNIF-FBHDLOMBSA-N. The full InChI is InChI=1S/C19H15ClN4O4/c20-14-8-11(9-15-17(14)28-7-3-6-27-15)10-21-23-19(26)16-12-4-1-2-5-13(12)18(25)24-22-16/h1-2,4-5,8-10H,3,6-7H2,(H,23,26)(H,24,25)/b21-10-.
What are the key properties of N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 398.81 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 8785036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).