cycloheptyl 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]benzoate

C22H26N2O4 — CID 95161436

IUPACcycloheptyl 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]benzoate
SMILESO=C(OC1CCCCCC1)c1cccc(N2NC(=O)[C@@H]3CC=CC[C@H]3C2=O)c1
InChIInChI=1S/C22H26N2O4/c25-20-18-12-5-6-13-19(18)21(26)24(23-20)16-9-7-8-15(14-16)22(27)28-17-10-3-1-2-4-11-17/h5-9,14,17-19H,1-4,10-13H2,(H,23,25)/t18-,19-/m1/s1
InChIKeyBTZHVPKRSYINKM-RTBURBONSA-N
MW382.46 g/mol
LogP3.53
Rot. Bonds3

About cycloheptyl 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]benzoate

cycloheptyl 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]benzoate (PubChem CID 95161436) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is cycloheptyl 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]benzoate.

Molecular Properties

Compound Namecycloheptyl 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]benzoate
PubChem CID95161436
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namecycloheptyl 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]benzoate
SMILESO=C(OC1CCCCCC1)c1cccc(N2NC(=O)[C@@H]3CC=CC[C@H]3C2=O)c1
InChIInChI=1S/C22H26N2O4/c25-20-18-12-5-6-13-19(18)21(26)24(23-20)16-9-7-8-15(14-16)22(27)28-17-10-3-1-2-4-11-17/h5-9,14,17-19H,1-4,10-13H2,(H,23,25)/t18-,19-/m1/s1
InChIKeyBTZHVPKRSYINKM-RTBURBONSA-N
XLogP3.53
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 cycloheptyl 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]benzoate?
The IUPAC name of cycloheptyl 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]benzoate (CID 95161436) is cycloheptyl 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]benzoate.
What is the SMILES notation for cycloheptyl 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]benzoate?
The canonical SMILES for cycloheptyl 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]benzoate is O=C(OC1CCCCCC1)c1cccc(N2NC(=O)[C@@H]3CC=CC[C@H]3C2=O)c1.
What is the InChIKey of cycloheptyl 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]benzoate?
The InChIKey is BTZHVPKRSYINKM-RTBURBONSA-N. The full InChI is InChI=1S/C22H26N2O4/c25-20-18-12-5-6-13-19(18)21(26)24(23-20)16-9-7-8-15(14-16)22(27)28-17-10-3-1-2-4-11-17/h5-9,14,17-19H,1-4,10-13H2,(H,23,25)/t18-,19-/m1/s1.
What are the key properties of cycloheptyl 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]benzoate?
cycloheptyl 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]benzoate has a molecular weight of 382.46 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]benzoate is sourced from PubChem (CID 95161436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).