(1R,9S)-11-[4-(4-methoxyphthalazin-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C27H24N4O3 — CID 664725

IUPAC(1R,9S)-11-[4-(4-methoxyphthalazin-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1nnc(-c2ccc(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc2)c2ccccc12
InChIInChI=1S/C27H24N4O3/c1-34-26-22-6-3-2-5-21(22)25(28-29-26)18-9-11-19(12-10-18)27(33)30-14-17-13-20(16-30)23-7-4-8-24(32)31(23)15-17/h2-12,17,20H,13-16H2,1H3/t17-,20+/m0/s1
InChIKeyGICPVBXFARENCF-FXAWDEMLSA-N
MW452.51 g/mol
LogP3.73
Rot. Bonds3

About (1R,9S)-11-[4-(4-methoxyphthalazin-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[4-(4-methoxyphthalazin-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 664725) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is (1R,9S)-11-[4-(4-methoxyphthalazin-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[4-(4-methoxyphthalazin-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID664725
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name(1R,9S)-11-[4-(4-methoxyphthalazin-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1nnc(-c2ccc(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc2)c2ccccc12
InChIInChI=1S/C27H24N4O3/c1-34-26-22-6-3-2-5-21(22)25(28-29-26)18-9-11-19(12-10-18)27(33)30-14-17-13-20(16-30)23-7-4-8-24(32)31(23)15-17/h2-12,17,20H,13-16H2,1H3/t17-,20+/m0/s1
InChIKeyGICPVBXFARENCF-FXAWDEMLSA-N
XLogP3.73
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-11-[4-(4-methoxyphthalazin-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[4-(4-methoxyphthalazin-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[4-(4-methoxyphthalazin-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 664725) is (1R,9S)-11-[4-(4-methoxyphthalazin-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[4-(4-methoxyphthalazin-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[4-(4-methoxyphthalazin-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1nnc(-c2ccc(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc2)c2ccccc12.
What is the InChIKey of (1R,9S)-11-[4-(4-methoxyphthalazin-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is GICPVBXFARENCF-FXAWDEMLSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-34-26-22-6-3-2-5-21(22)25(28-29-26)18-9-11-19(12-10-18)27(33)30-14-17-13-20(16-30)23-7-4-8-24(32)31(23)15-17/h2-12,17,20H,13-16H2,1H3/t17-,20+/m0/s1.
What are the key properties of (1R,9S)-11-[4-(4-methoxyphthalazin-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[4-(4-methoxyphthalazin-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 452.51 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[4-(4-methoxyphthalazin-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 664725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).