4-[3,5-dichloro-4-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-6-methyl-8-oxa-2,4,5-triazabicyclo[5.1.0]oct-5-en-3-one

C19H17Cl2N5O4 — CID 155421392

IUPAC4-[3,5-dichloro-4-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-6-methyl-8-oxa-2,4,5-triazabicyclo[5.1.0]oct-5-en-3-one
SMILESCC1=NN(c2cc(Cl)c(Oc3n[nH]c(=O)c4c3CCCC4)c(Cl)c2)C(=O)NC2OC12
InChIInChI=1S/C19H17Cl2N5O4/c1-8-14-18(29-14)22-19(28)26(25-8)9-6-12(20)15(13(21)7-9)30-17-11-5-3-2-4-10(11)16(27)23-24-17/h6-7,14,18H,2-5H2,1H3,(H,22,28)(H,23,27)
InChIKeyCDGNVYCXZMPPPO-UHFFFAOYSA-N
MW450.28 g/mol
LogP3.38
Rot. Bonds3

About 4-[3,5-dichloro-4-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-6-methyl-8-oxa-2,4,5-triazabicyclo[5.1.0]oct-5-en-3-one

4-[3,5-dichloro-4-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-6-methyl-8-oxa-2,4,5-triazabicyclo[5.1.0]oct-5-en-3-one (PubChem CID 155421392) has the molecular formula C19H17Cl2N5O4 and a molecular weight of 450.28 g/mol. Its IUPAC name is 4-[3,5-dichloro-4-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-6-methyl-8-oxa-2,4,5-triazabicyclo[5.1.0]oct-5-en-3-one.

Molecular Properties

Compound Name4-[3,5-dichloro-4-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-6-methyl-8-oxa-2,4,5-triazabicyclo[5.1.0]oct-5-en-3-one
PubChem CID155421392
Molecular FormulaC19H17Cl2N5O4
Molecular Weight450.28 g/mol
Exact Mass449.07
IUPAC Name4-[3,5-dichloro-4-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-6-methyl-8-oxa-2,4,5-triazabicyclo[5.1.0]oct-5-en-3-one
SMILESCC1=NN(c2cc(Cl)c(Oc3n[nH]c(=O)c4c3CCCC4)c(Cl)c2)C(=O)NC2OC12
InChIInChI=1S/C19H17Cl2N5O4/c1-8-14-18(29-14)22-19(28)26(25-8)9-6-12(20)15(13(21)7-9)30-17-11-5-3-2-4-10(11)16(27)23-24-17/h6-7,14,18H,2-5H2,1H3,(H,22,28)(H,23,27)
InChIKeyCDGNVYCXZMPPPO-UHFFFAOYSA-N
XLogP3.38
TPSA112.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.28
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dichloro-4-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-6-methyl-8-oxa-2,4,5-triazabicyclo[5.1.0]oct-5-en-3-one?
The IUPAC name of 4-[3,5-dichloro-4-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-6-methyl-8-oxa-2,4,5-triazabicyclo[5.1.0]oct-5-en-3-one (CID 155421392) is 4-[3,5-dichloro-4-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-6-methyl-8-oxa-2,4,5-triazabicyclo[5.1.0]oct-5-en-3-one.
What is the SMILES notation for 4-[3,5-dichloro-4-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-6-methyl-8-oxa-2,4,5-triazabicyclo[5.1.0]oct-5-en-3-one?
The canonical SMILES for 4-[3,5-dichloro-4-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-6-methyl-8-oxa-2,4,5-triazabicyclo[5.1.0]oct-5-en-3-one is CC1=NN(c2cc(Cl)c(Oc3n[nH]c(=O)c4c3CCCC4)c(Cl)c2)C(=O)NC2OC12.
What is the InChIKey of 4-[3,5-dichloro-4-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-6-methyl-8-oxa-2,4,5-triazabicyclo[5.1.0]oct-5-en-3-one?
The InChIKey is CDGNVYCXZMPPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O4/c1-8-14-18(29-14)22-19(28)26(25-8)9-6-12(20)15(13(21)7-9)30-17-11-5-3-2-4-10(11)16(27)23-24-17/h6-7,14,18H,2-5H2,1H3,(H,22,28)(H,23,27).
What are the key properties of 4-[3,5-dichloro-4-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-6-methyl-8-oxa-2,4,5-triazabicyclo[5.1.0]oct-5-en-3-one?
4-[3,5-dichloro-4-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-6-methyl-8-oxa-2,4,5-triazabicyclo[5.1.0]oct-5-en-3-one has a molecular weight of 450.28 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dichloro-4-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-6-methyl-8-oxa-2,4,5-triazabicyclo[5.1.0]oct-5-en-3-one is sourced from PubChem (CID 155421392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).