(1S,4R,8R)-9-[2-(1,2-benzoxazol-3-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C23H21N3O4 — CID 155502686

IUPAC(1S,4R,8R)-9-[2-(1,2-benzoxazol-3-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(Cc1noc2ccccc12)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13
InChIInChI=1S/C23H21N3O4/c27-21(12-17-16-8-4-5-9-19(16)30-24-17)25-11-10-23-20(25)13-22(28)26(23)18(14-29-23)15-6-2-1-3-7-15/h1-9,18,20H,10-14H2/t18-,20+,23-/m0/s1
InChIKeyDXQRIGMWCREDAR-NOXFTYBFSA-N
MW403.44 g/mol
LogP2.67
Rot. Bonds3

About (1S,4R,8R)-9-[2-(1,2-benzoxazol-3-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-9-[2-(1,2-benzoxazol-3-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155502686) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is (1S,4R,8R)-9-[2-(1,2-benzoxazol-3-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-[2-(1,2-benzoxazol-3-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155502686
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name(1S,4R,8R)-9-[2-(1,2-benzoxazol-3-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(Cc1noc2ccccc12)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13
InChIInChI=1S/C23H21N3O4/c27-21(12-17-16-8-4-5-9-19(16)30-24-17)25-11-10-23-20(25)13-22(28)26(23)18(14-29-23)15-6-2-1-3-7-15/h1-9,18,20H,10-14H2/t18-,20+,23-/m0/s1
InChIKeyDXQRIGMWCREDAR-NOXFTYBFSA-N
XLogP2.67
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,4R,8R)-9-[2-(1,2-benzoxazol-3-yl)acetyl]-4-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,4R,8R)-9-[2-(1,2-benzoxazol-3-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-[2-(1,2-benzoxazol-3-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155502686) is (1S,4R,8R)-9-[2-(1,2-benzoxazol-3-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-[2-(1,2-benzoxazol-3-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-[2-(1,2-benzoxazol-3-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is O=C(Cc1noc2ccccc12)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13.
What is the InChIKey of (1S,4R,8R)-9-[2-(1,2-benzoxazol-3-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is DXQRIGMWCREDAR-NOXFTYBFSA-N. The full InChI is InChI=1S/C23H21N3O4/c27-21(12-17-16-8-4-5-9-19(16)30-24-17)25-11-10-23-20(25)13-22(28)26(23)18(14-29-23)15-6-2-1-3-7-15/h1-9,18,20H,10-14H2/t18-,20+,23-/m0/s1.
What are the key properties of (1S,4R,8R)-9-[2-(1,2-benzoxazol-3-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-[2-(1,2-benzoxazol-3-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 403.44 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-[2-(1,2-benzoxazol-3-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155502686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).