(1R,9S)-5-(benzylamino)-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H27N3O3 — CID 7142845

About (1R,9S)-5-(benzylamino)-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-(benzylamino)-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7142845) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (1R,9S)-5-(benzylamino)-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-5-(benzylamino)-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 7142845
• Molecular Formula: C22H27N3O3
• Molecular Weight: 381.48 g/mol
• Exact Mass: 381.21
• IUPAC Name: (1R,9S)-5-(benzylamino)-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: COCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NCc3ccccc3)c(=O)n1C2
• InChI: InChI=1S/C22H27N3O3/c1-28-10-9-21(26)24-13-17-11-18(15-24)20-8-7-19(22(27)25(20)14-17)23-12-16-5-3-2-4-6-16/h2-8,17-18,23H,9-15H2,1H3/t17-,18+/m0/s1
• InChIKey: OHMJALLOQCQVJI-ZWKOTPCHSA-N
• XLogP: 2.44
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.48
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(benzylamino)-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-5-(benzylamino)-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7142845) is (1R,9S)-5-(benzylamino)-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-5-(benzylamino)-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-5-(benzylamino)-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NCc3ccccc3)c(=O)n1C2.

What is the InChIKey of (1R,9S)-5-(benzylamino)-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is OHMJALLOQCQVJI-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-28-10-9-21(26)24-13-17-11-18(15-24)20-8-7-19(22(27)25(20)14-17)23-12-16-5-3-2-4-6-16/h2-8,17-18,23H,9-15H2,1H3/t17-,18+/m0/s1.

What are the key properties of (1R,9S)-5-(benzylamino)-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-5-(benzylamino)-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 381.48 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-5-(benzylamino)-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7142845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).