8-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-2-oxa-8-azaspiro[4.5]decan-3-one

C25H24ClN5O3 — CID 18342503

IUPAC8-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-2-oxa-8-azaspiro[4.5]decan-3-one
SMILES[C-]#[N+]c1ccc2c(N3CCC4(CC3)COC(=O)C4)nnc(NCc3ccc(OC)c(Cl)c3)c2c1
InChIInChI=1S/C25H24ClN5O3/c1-27-17-4-5-18-19(12-17)23(28-14-16-3-6-21(33-2)20(26)11-16)29-30-24(18)31-9-7-25(8-10-31)13-22(32)34-15-25/h3-6,11-12H,7-10,13-15H2,2H3,(H,28,29)
InChIKeyMKGALFBEVORSEO-UHFFFAOYSA-N
MW477.95 g/mol
LogP4.99
Rot. Bonds5

About 8-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-2-oxa-8-azaspiro[4.5]decan-3-one

8-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-2-oxa-8-azaspiro[4.5]decan-3-one (PubChem CID 18342503) has the molecular formula C25H24ClN5O3 and a molecular weight of 477.95 g/mol. Its IUPAC name is 8-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-2-oxa-8-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-2-oxa-8-azaspiro[4.5]decan-3-one
PubChem CID18342503
Molecular FormulaC25H24ClN5O3
Molecular Weight477.95 g/mol
Exact Mass477.16
IUPAC Name8-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-2-oxa-8-azaspiro[4.5]decan-3-one
SMILES[C-]#[N+]c1ccc2c(N3CCC4(CC3)COC(=O)C4)nnc(NCc3ccc(OC)c(Cl)c3)c2c1
InChIInChI=1S/C25H24ClN5O3/c1-27-17-4-5-18-19(12-17)23(28-14-16-3-6-21(33-2)20(26)11-16)29-30-24(18)31-9-7-25(8-10-31)13-22(32)34-15-25/h3-6,11-12H,7-10,13-15H2,2H3,(H,28,29)
InChIKeyMKGALFBEVORSEO-UHFFFAOYSA-N
XLogP4.99
TPSA80.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ylidene]hydroxylamine
CID 18342430
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine
CID 20646862
[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]methanol
CID 18342428
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile
CID 18342431
[(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 59924569
2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol
CID 18342460
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-6-isocyanophthalazin-1-amine
CID 20646843
6-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-6-azaspiro[3.4]octan-2-ol;hydrochloride
CID 158015426
N-[(3-chloro-4-methylphenyl)methyl]-7-isocyano-4-(4-methylidenepiperidin-1-yl)phthalazin-1-amine
CID 20628234
3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]amino]propan-1-ol
CID 20646836
1-[4-[(3-iodo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol;hydrochloride
CID 162243259
1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol
CID 18342439

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-2-oxa-8-azaspiro[4.5]decan-3-one?
The IUPAC name of 8-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-2-oxa-8-azaspiro[4.5]decan-3-one (CID 18342503) is 8-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-2-oxa-8-azaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-2-oxa-8-azaspiro[4.5]decan-3-one?
The canonical SMILES for 8-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-2-oxa-8-azaspiro[4.5]decan-3-one is [C-]#[N+]c1ccc2c(N3CCC4(CC3)COC(=O)C4)nnc(NCc3ccc(OC)c(Cl)c3)c2c1.
What is the InChIKey of 8-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-2-oxa-8-azaspiro[4.5]decan-3-one?
The InChIKey is MKGALFBEVORSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3/c1-27-17-4-5-18-19(12-17)23(28-14-16-3-6-21(33-2)20(26)11-16)29-30-24(18)31-9-7-25(8-10-31)13-22(32)34-15-25/h3-6,11-12H,7-10,13-15H2,2H3,(H,28,29).
What are the key properties of 8-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-2-oxa-8-azaspiro[4.5]decan-3-one?
8-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-2-oxa-8-azaspiro[4.5]decan-3-one has a molecular weight of 477.95 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-2-oxa-8-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 18342503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).