(1R,2S,3S,4R)-N-benzyl-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

C23H21N3O2 — CID 136832348

IUPAC(1R,2S,3S,4R)-N-benzyl-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1[C@@H](c2nc3ccccc3c(=O)[nH]2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C23H21N3O2/c27-22-17-8-4-5-9-18(17)25-21(26-22)19-15-10-11-16(12-15)20(19)23(28)24-13-14-6-2-1-3-7-14/h1-11,15-16,19-20H,12-13H2,(H,24,28)(H,25,26,27)/t15-,16-,19-,20-/m0/s1
InChIKeyVMLGKNQIBCPOOP-FVCZOJIISA-N
MW371.44 g/mol
LogP3.15
Rot. Bonds4

About (1R,2S,3S,4R)-N-benzyl-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2S,3S,4R)-N-benzyl-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 136832348) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is (1R,2S,3S,4R)-N-benzyl-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3S,4R)-N-benzyl-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID136832348
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name(1R,2S,3S,4R)-N-benzyl-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1[C@@H](c2nc3ccccc3c(=O)[nH]2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C23H21N3O2/c27-22-17-8-4-5-9-18(17)25-21(26-22)19-15-10-11-16(12-15)20(19)23(28)24-13-14-6-2-1-3-7-14/h1-11,15-16,19-20H,12-13H2,(H,24,28)(H,25,26,27)/t15-,16-,19-,20-/m0/s1
InChIKeyVMLGKNQIBCPOOP-FVCZOJIISA-N
XLogP3.15
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-N-benzyl-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2S,3S,4R)-N-benzyl-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 136832348) is (1R,2S,3S,4R)-N-benzyl-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2S,3S,4R)-N-benzyl-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2S,3S,4R)-N-benzyl-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(NCc1ccccc1)[C@@H]1[C@@H](c2nc3ccccc3c(=O)[nH]2)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3S,4R)-N-benzyl-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is VMLGKNQIBCPOOP-FVCZOJIISA-N. The full InChI is InChI=1S/C23H21N3O2/c27-22-17-8-4-5-9-18(17)25-21(26-22)19-15-10-11-16(12-15)20(19)23(28)24-13-14-6-2-1-3-7-14/h1-11,15-16,19-20H,12-13H2,(H,24,28)(H,25,26,27)/t15-,16-,19-,20-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-N-benzyl-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2S,3S,4R)-N-benzyl-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-N-benzyl-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 136832348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).