4-cyclopropyl-11-(2-phenylmethoxyacetyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C21H21N3O3S — CID 42795991

IUPAC4-cyclopropyl-11-(2-phenylmethoxyacetyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESO=C(COCc1ccccc1)N1CCc2c(sc3ncn(C4CC4)c(=O)c23)C1
InChIInChI=1S/C21H21N3O3S/c25-18(12-27-11-14-4-2-1-3-5-14)23-9-8-16-17(10-23)28-20-19(16)21(26)24(13-22-20)15-6-7-15/h1-5,13,15H,6-12H2
InChIKeyNREBCJYZPHCNLK-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.89
Rot. Bonds5

About 4-cyclopropyl-11-(2-phenylmethoxyacetyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-cyclopropyl-11-(2-phenylmethoxyacetyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 42795991) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-cyclopropyl-11-(2-phenylmethoxyacetyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-cyclopropyl-11-(2-phenylmethoxyacetyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID42795991
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name4-cyclopropyl-11-(2-phenylmethoxyacetyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESO=C(COCc1ccccc1)N1CCc2c(sc3ncn(C4CC4)c(=O)c23)C1
InChIInChI=1S/C21H21N3O3S/c25-18(12-27-11-14-4-2-1-3-5-14)23-9-8-16-17(10-23)28-20-19(16)21(26)24(13-22-20)15-6-7-15/h1-5,13,15H,6-12H2
InChIKeyNREBCJYZPHCNLK-UHFFFAOYSA-N
XLogP2.89
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-cyclopropyl-11-(2-phenylmethoxyacetyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

N-tert-butyl-4-cyclopropyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide
CID 42796073
4-(1-benzylpiperidin-4-yl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794414
N-butyl-4-cyclopropyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide
CID 42796071
11-(3-phenylpropanoyl)-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7415556
1-(4-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-phenylmethoxyethanone
CID 69269067
4-(1-benzylpiperidin-4-yl)-11-(2,5-dichlorophenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794586
11-(3-chloro-2,2-dimethylpropanoyl)-4-[(4-phenylphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794495
3-[1-(furan-2-carbonyl)piperidin-4-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 16672341
11-[(E)-3-phenylprop-2-enoyl]-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7225723
11-(2-fluorobenzoyl)-4-[(4-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794463
4-[(3S)-1-benzylpiperidin-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50983831
11-propanoyl-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42796150

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-11-(2-phenylmethoxyacetyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-cyclopropyl-11-(2-phenylmethoxyacetyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 42795991) is 4-cyclopropyl-11-(2-phenylmethoxyacetyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-cyclopropyl-11-(2-phenylmethoxyacetyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-cyclopropyl-11-(2-phenylmethoxyacetyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is O=C(COCc1ccccc1)N1CCc2c(sc3ncn(C4CC4)c(=O)c23)C1.
What is the InChIKey of 4-cyclopropyl-11-(2-phenylmethoxyacetyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is NREBCJYZPHCNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-18(12-27-11-14-4-2-1-3-5-14)23-9-8-16-17(10-23)28-20-19(16)21(26)24(13-22-20)15-6-7-15/h1-5,13,15H,6-12H2.
What are the key properties of 4-cyclopropyl-11-(2-phenylmethoxyacetyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-cyclopropyl-11-(2-phenylmethoxyacetyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 395.48 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-11-(2-phenylmethoxyacetyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 42795991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).