1-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-2-morpholin-4-ylethanone

C21H22Cl2N4O3 — CID 18381657

IUPAC1-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-2-morpholin-4-ylethanone
SMILESCOc1ccc2c(c1)CN(C(=O)CN1CCOCC1)N=C2Cc1c(Cl)cncc1Cl
InChIInChI=1S/C21H22Cl2N4O3/c1-29-15-2-3-16-14(8-15)12-27(21(28)13-26-4-6-30-7-5-26)25-20(16)9-17-18(22)10-24-11-19(17)23/h2-3,8,10-11H,4-7,9,12-13H2,1H3
InChIKeyBYZMXVMCBODVJM-UHFFFAOYSA-N
MW449.34 g/mol
LogP3.02
Rot. Bonds5

About 1-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-2-morpholin-4-ylethanone

1-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-2-morpholin-4-ylethanone (PubChem CID 18381657) has the molecular formula C21H22Cl2N4O3 and a molecular weight of 449.34 g/mol. Its IUPAC name is 1-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-2-morpholin-4-ylethanone
PubChem CID18381657
Molecular FormulaC21H22Cl2N4O3
Molecular Weight449.34 g/mol
Exact Mass448.11
IUPAC Name1-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-2-morpholin-4-ylethanone
SMILESCOc1ccc2c(c1)CN(C(=O)CN1CCOCC1)N=C2Cc1c(Cl)cncc1Cl
InChIInChI=1S/C21H22Cl2N4O3/c1-29-15-2-3-16-14(8-15)12-27(21(28)13-26-4-6-30-7-5-26)25-20(16)9-17-18(22)10-24-11-19(17)23/h2-3,8,10-11H,4-7,9,12-13H2,1H3
InChIKeyBYZMXVMCBODVJM-UHFFFAOYSA-N
XLogP3.02
TPSA67.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-2-morpholin-4-ylethanone with MolForge

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Related Compounds

4-[(2,6-dichloro-4-pyridinyl)methyl]-7-methoxy-N-methyl-1H-phthalazine-2-carboxamide
CID 102510749
1-(5-methoxy-2,3-dihydroindol-1-yl)-2-morpholin-4-ylethanone
CID 141303253
1-[3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 42682780
1-(2,4-dimethoxyphenyl)-2-morpholin-4-ylethanone
CID 82050526
1-[3-(2-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 46029839
1-[(3R)-5-(2,4-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 97310109
1-[(3R)-3-(2,5-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93228944
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
CID 55829978
1-(3-chloro-4-methoxyphenyl)-2-morpholin-4-ylethanone
CID 43227712
1-[(3R)-3-(2,5-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93227150
4-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine
CID 110456823
1-[(3S)-5-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93230109

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-2-morpholin-4-ylethanone (CID 18381657) is 1-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-2-morpholin-4-ylethanone is COc1ccc2c(c1)CN(C(=O)CN1CCOCC1)N=C2Cc1c(Cl)cncc1Cl.
What is the InChIKey of 1-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-2-morpholin-4-ylethanone?
The InChIKey is BYZMXVMCBODVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O3/c1-29-15-2-3-16-14(8-15)12-27(21(28)13-26-4-6-30-7-5-26)25-20(16)9-17-18(22)10-24-11-19(17)23/h2-3,8,10-11H,4-7,9,12-13H2,1H3.
What are the key properties of 1-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-2-morpholin-4-ylethanone?
1-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-2-morpholin-4-ylethanone has a molecular weight of 449.34 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 18381657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).