N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide

C25H17ClN4O2 — CID 42995647

IUPACN-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)N/N=C/c2c3ccccc3c(Cl)c3ccccc23)c2ccccc2c1=O
InChIInChI=1S/C25H17ClN4O2/c1-30-25(32)20-13-7-6-12-19(20)23(29-30)24(31)28-27-14-21-15-8-2-4-10-17(15)22(26)18-11-5-3-9-16(18)21/h2-14H,1H3,(H,28,31)/b27-14+
InChIKeyUYYSRMQZGPEBBF-MZJWZYIUSA-N
MW440.89 g/mol
LogP4.66
Rot. Bonds3

About N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide

N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 42995647) has the molecular formula C25H17ClN4O2 and a molecular weight of 440.89 g/mol. Its IUPAC name is N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID42995647
Molecular FormulaC25H17ClN4O2
Molecular Weight440.89 g/mol
Exact Mass440.10
IUPAC NameN-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)N/N=C/c2c3ccccc3c(Cl)c3ccccc23)c2ccccc2c1=O
InChIInChI=1S/C25H17ClN4O2/c1-30-25(32)20-13-7-6-12-19(20)23(29-30)24(31)28-27-14-21-15-8-2-4-10-17(15)22(26)18-11-5-3-9-16(18)21/h2-14H,1H3,(H,28,31)/b27-14+
InChIKeyUYYSRMQZGPEBBF-MZJWZYIUSA-N
XLogP4.66
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 135582432
N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9463146
N-[(4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4848627
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 135811255
3-methyl-4-oxo-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]phthalazine-1-carboxamide
CID 42993119
N-[(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4848632
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 6218648
N-[(Z)-(10-chloroanthracen-9-yl)methylideneamino]acetamide
CID 7937324
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 135582430
3-methyl-N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 7966351
N-(benzhydrylideneamino)-3-methyl-4-oxophthalazine-1-carboxamide
CID 9095305
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 8980009

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide (CID 42995647) is N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide is Cn1nc(C(=O)N/N=C/c2c3ccccc3c(Cl)c3ccccc23)c2ccccc2c1=O.
What is the InChIKey of N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is UYYSRMQZGPEBBF-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H17ClN4O2/c1-30-25(32)20-13-7-6-12-19(20)23(29-30)24(31)28-27-14-21-15-8-2-4-10-17(15)22(26)18-11-5-3-9-16(18)21/h2-14H,1H3,(H,28,31)/b27-14+.
What are the key properties of N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide?
N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 440.89 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 42995647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).