(1R,7R)-9-oxo-10-phenylmethoxy-4-pyridin-3-yl-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide

C21H18N4O3S — CID 68930505

IUPAC(1R,7R)-9-oxo-10-phenylmethoxy-4-pyridin-3-yl-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
SMILESNC(=O)[C@@H]1c2sc(-c3cccnc3)cc2[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C21H18N4O3S/c22-20(26)18-19-15(9-17(29-19)14-7-4-8-23-10-14)16-11-24(18)21(27)25(16)28-12-13-5-2-1-3-6-13/h1-10,16,18H,11-12H2,(H2,22,26)/t16-,18-/m0/s1
InChIKeyCTJGWVIBQHLLTA-WMZOPIPTSA-N
MW406.47 g/mol
LogP3.26
Rot. Bonds5

About (1R,7R)-9-oxo-10-phenylmethoxy-4-pyridin-3-yl-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide

(1R,7R)-9-oxo-10-phenylmethoxy-4-pyridin-3-yl-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide (PubChem CID 68930505) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is (1R,7R)-9-oxo-10-phenylmethoxy-4-pyridin-3-yl-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide.

Molecular Properties

Compound Name(1R,7R)-9-oxo-10-phenylmethoxy-4-pyridin-3-yl-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
PubChem CID68930505
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name(1R,7R)-9-oxo-10-phenylmethoxy-4-pyridin-3-yl-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
SMILESNC(=O)[C@@H]1c2sc(-c3cccnc3)cc2[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C21H18N4O3S/c22-20(26)18-19-15(9-17(29-19)14-7-4-8-23-10-14)16-11-24(18)21(27)25(16)28-12-13-5-2-1-3-6-13/h1-10,16,18H,11-12H2,(H2,22,26)/t16-,18-/m0/s1
InChIKeyCTJGWVIBQHLLTA-WMZOPIPTSA-N
XLogP3.26
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,7R)-9-oxo-10-phenylmethoxy-4-pyridin-3-yl-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The IUPAC name of (1R,7R)-9-oxo-10-phenylmethoxy-4-pyridin-3-yl-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide (CID 68930505) is (1R,7R)-9-oxo-10-phenylmethoxy-4-pyridin-3-yl-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide.
What is the SMILES notation for (1R,7R)-9-oxo-10-phenylmethoxy-4-pyridin-3-yl-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The canonical SMILES for (1R,7R)-9-oxo-10-phenylmethoxy-4-pyridin-3-yl-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide is NC(=O)[C@@H]1c2sc(-c3cccnc3)cc2[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of (1R,7R)-9-oxo-10-phenylmethoxy-4-pyridin-3-yl-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The InChIKey is CTJGWVIBQHLLTA-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H18N4O3S/c22-20(26)18-19-15(9-17(29-19)14-7-4-8-23-10-14)16-11-24(18)21(27)25(16)28-12-13-5-2-1-3-6-13/h1-10,16,18H,11-12H2,(H2,22,26)/t16-,18-/m0/s1.
What are the key properties of (1R,7R)-9-oxo-10-phenylmethoxy-4-pyridin-3-yl-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
(1R,7R)-9-oxo-10-phenylmethoxy-4-pyridin-3-yl-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide has a molecular weight of 406.47 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R)-9-oxo-10-phenylmethoxy-4-pyridin-3-yl-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide is sourced from PubChem (CID 68930505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).