(1S,3S,8R)-9-(2-methyl-1-benzofuran-7-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C24H22N2O4 — CID 154818199

IUPAC(1S,3S,8R)-9-(2-methyl-1-benzofuran-7-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1cc2cccc(C(=O)N3CC[C@@]45O[C@@H](c6ccccc6)CN4C(=O)C[C@@H]35)c2o1
InChIInChI=1S/C24H22N2O4/c1-15-12-17-8-5-9-18(22(17)29-15)23(28)25-11-10-24-20(25)13-21(27)26(24)14-19(30-24)16-6-3-2-4-7-16/h2-9,12,19-20H,10-11,13-14H2,1H3/t19-,20-,24+/m1/s1
InChIKeySQIAATPLMAWZNM-REHUZNOOSA-N
MW402.45 g/mol
LogP3.66
Rot. Bonds2

About (1S,3S,8R)-9-(2-methyl-1-benzofuran-7-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,3S,8R)-9-(2-methyl-1-benzofuran-7-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154818199) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is (1S,3S,8R)-9-(2-methyl-1-benzofuran-7-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,3S,8R)-9-(2-methyl-1-benzofuran-7-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154818199
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name(1S,3S,8R)-9-(2-methyl-1-benzofuran-7-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1cc2cccc(C(=O)N3CC[C@@]45O[C@@H](c6ccccc6)CN4C(=O)C[C@@H]35)c2o1
InChIInChI=1S/C24H22N2O4/c1-15-12-17-8-5-9-18(22(17)29-15)23(28)25-11-10-24-20(25)13-21(27)26(24)14-19(30-24)16-6-3-2-4-7-16/h2-9,12,19-20H,10-11,13-14H2,1H3/t19-,20-,24+/m1/s1
InChIKeySQIAATPLMAWZNM-REHUZNOOSA-N
XLogP3.66
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,3S,8R)-9-(2-methyl-1-benzofuran-7-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,8R)-9-(2-methyl-1-benzofuran-7-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,3S,8R)-9-(2-methyl-1-benzofuran-7-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154818199) is (1S,3S,8R)-9-(2-methyl-1-benzofuran-7-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,3S,8R)-9-(2-methyl-1-benzofuran-7-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,3S,8R)-9-(2-methyl-1-benzofuran-7-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is Cc1cc2cccc(C(=O)N3CC[C@@]45O[C@@H](c6ccccc6)CN4C(=O)C[C@@H]35)c2o1.
What is the InChIKey of (1S,3S,8R)-9-(2-methyl-1-benzofuran-7-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is SQIAATPLMAWZNM-REHUZNOOSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-15-12-17-8-5-9-18(22(17)29-15)23(28)25-11-10-24-20(25)13-21(27)26(24)14-19(30-24)16-6-3-2-4-7-16/h2-9,12,19-20H,10-11,13-14H2,1H3/t19-,20-,24+/m1/s1.
What are the key properties of (1S,3S,8R)-9-(2-methyl-1-benzofuran-7-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,3S,8R)-9-(2-methyl-1-benzofuran-7-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 402.45 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8R)-9-(2-methyl-1-benzofuran-7-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154818199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).