2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-prop-2-ynylacetamide

C29H25N3O3 — CID 155512017

IUPAC2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C29H25N3O3/c1-2-17-30-25(33)20-32-19-23-15-9-10-16-24(23)26-29(28(32)34,18-21-11-5-3-6-12-21)31-27(35-26)22-13-7-4-8-14-22/h1,3-16,26H,17-20H2,(H,30,33)/t26-,29-/m0/s1
InChIKeyGWTDQNIZDGKGLP-WNJJXGMVSA-N
MW463.54 g/mol
LogP3.28
Rot. Bonds6

About 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-prop-2-ynylacetamide

2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-prop-2-ynylacetamide (PubChem CID 155512017) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-prop-2-ynylacetamide
PubChem CID155512017
Molecular FormulaC29H25N3O3
Molecular Weight463.54 g/mol
Exact Mass463.19
IUPAC Name2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C29H25N3O3/c1-2-17-30-25(33)20-32-19-23-15-9-10-16-24(23)26-29(28(32)34,18-21-11-5-3-6-12-21)31-27(35-26)22-13-7-4-8-14-22/h1,3-16,26H,17-20H2,(H,30,33)/t26-,29-/m0/s1
InChIKeyGWTDQNIZDGKGLP-WNJJXGMVSA-N
XLogP3.28
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-prop-2-ynylacetamide (CID 155512017) is 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-prop-2-ynylacetamide is C#CCNC(=O)CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O.
What is the InChIKey of 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-prop-2-ynylacetamide?
The InChIKey is GWTDQNIZDGKGLP-WNJJXGMVSA-N. The full InChI is InChI=1S/C29H25N3O3/c1-2-17-30-25(33)20-32-19-23-15-9-10-16-24(23)26-29(28(32)34,18-21-11-5-3-6-12-21)31-27(35-26)22-13-7-4-8-14-22/h1,3-16,26H,17-20H2,(H,30,33)/t26-,29-/m0/s1.
What are the key properties of 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-prop-2-ynylacetamide?
2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-prop-2-ynylacetamide has a molecular weight of 463.54 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,10bS)-3a-benzyl-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-5-yl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 155512017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).