(1S,4R,8R)-9-[(3-methyl-1-benzofuran-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C21H26N2O3 — CID 154815988

IUPAC(1S,4R,8R)-9-[(3-methyl-1-benzofuran-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1c(CN2CC[C@@]34OC[C@@H](C(C)C)N3C(=O)C[C@@H]24)oc2ccccc12
InChIInChI=1S/C21H26N2O3/c1-13(2)16-12-25-21-8-9-22(19(21)10-20(24)23(16)21)11-18-14(3)15-6-4-5-7-17(15)26-18/h4-7,13,16,19H,8-12H2,1-3H3/t16-,19+,21-/m0/s1
InChIKeyZCMNKRNRPHSUEC-SCWSEQNSSA-N
MW354.45 g/mol
LogP3.30
Rot. Bonds3

About (1S,4R,8R)-9-[(3-methyl-1-benzofuran-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-9-[(3-methyl-1-benzofuran-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154815988) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (1S,4R,8R)-9-[(3-methyl-1-benzofuran-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-[(3-methyl-1-benzofuran-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154815988
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(1S,4R,8R)-9-[(3-methyl-1-benzofuran-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1c(CN2CC[C@@]34OC[C@@H](C(C)C)N3C(=O)C[C@@H]24)oc2ccccc12
InChIInChI=1S/C21H26N2O3/c1-13(2)16-12-25-21-8-9-22(19(21)10-20(24)23(16)21)11-18-14(3)15-6-4-5-7-17(15)26-18/h4-7,13,16,19H,8-12H2,1-3H3/t16-,19+,21-/m0/s1
InChIKeyZCMNKRNRPHSUEC-SCWSEQNSSA-N
XLogP3.30
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,4R,8R)-9-[(3-methyl-1-benzofuran-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-[(3-methyl-1-benzofuran-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-[(3-methyl-1-benzofuran-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154815988) is (1S,4R,8R)-9-[(3-methyl-1-benzofuran-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-[(3-methyl-1-benzofuran-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-[(3-methyl-1-benzofuran-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is Cc1c(CN2CC[C@@]34OC[C@@H](C(C)C)N3C(=O)C[C@@H]24)oc2ccccc12.
What is the InChIKey of (1S,4R,8R)-9-[(3-methyl-1-benzofuran-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is ZCMNKRNRPHSUEC-SCWSEQNSSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-13(2)16-12-25-21-8-9-22(19(21)10-20(24)23(16)21)11-18-14(3)15-6-4-5-7-17(15)26-18/h4-7,13,16,19H,8-12H2,1-3H3/t16-,19+,21-/m0/s1.
What are the key properties of (1S,4R,8R)-9-[(3-methyl-1-benzofuran-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-[(3-methyl-1-benzofuran-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 354.45 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-[(3-methyl-1-benzofuran-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154815988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).