3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3-chlorophenyl)methyl]benzamide

C22H20ClN3O3 — CID 97011150

IUPAC3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3-chlorophenyl)methyl]benzamide
SMILESO=C(NCc1cccc(Cl)c1)c1cccc(N2NC(=O)[C@H]3CC=CC[C@H]3C2=O)c1
InChIInChI=1S/C22H20ClN3O3/c23-16-7-3-5-14(11-16)13-24-20(27)15-6-4-8-17(12-15)26-22(29)19-10-2-1-9-18(19)21(28)25-26/h1-8,11-12,18-19H,9-10,13H2,(H,24,27)(H,25,28)/t18-,19+/m0/s1
InChIKeyVBPCUARSTJADDL-RBUKOAKNSA-N
MW409.87 g/mol
LogP3.23
Rot. Bonds4

About 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3-chlorophenyl)methyl]benzamide

3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3-chlorophenyl)methyl]benzamide (PubChem CID 97011150) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3-chlorophenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3-chlorophenyl)methyl]benzamide
PubChem CID97011150
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3-chlorophenyl)methyl]benzamide
SMILESO=C(NCc1cccc(Cl)c1)c1cccc(N2NC(=O)[C@H]3CC=CC[C@H]3C2=O)c1
InChIInChI=1S/C22H20ClN3O3/c23-16-7-3-5-14(11-16)13-24-20(27)15-6-4-8-17(12-15)26-22(29)19-10-2-1-9-18(19)21(28)25-26/h1-8,11-12,18-19H,9-10,13H2,(H,24,27)(H,25,28)/t18-,19+/m0/s1
InChIKeyVBPCUARSTJADDL-RBUKOAKNSA-N
XLogP3.23
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3-chlorophenyl)methyl]benzamide?
The IUPAC name of 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3-chlorophenyl)methyl]benzamide (CID 97011150) is 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3-chlorophenyl)methyl]benzamide.
What is the SMILES notation for 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3-chlorophenyl)methyl]benzamide?
The canonical SMILES for 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3-chlorophenyl)methyl]benzamide is O=C(NCc1cccc(Cl)c1)c1cccc(N2NC(=O)[C@H]3CC=CC[C@H]3C2=O)c1.
What is the InChIKey of 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3-chlorophenyl)methyl]benzamide?
The InChIKey is VBPCUARSTJADDL-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c23-16-7-3-5-14(11-16)13-24-20(27)15-6-4-8-17(12-15)26-22(29)19-10-2-1-9-18(19)21(28)25-26/h1-8,11-12,18-19H,9-10,13H2,(H,24,27)(H,25,28)/t18-,19+/m0/s1.
What are the key properties of 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3-chlorophenyl)methyl]benzamide?
3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3-chlorophenyl)methyl]benzamide has a molecular weight of 409.87 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3-chlorophenyl)methyl]benzamide is sourced from PubChem (CID 97011150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).