1-[10,11-dichloro-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone

C15H13Cl2N5O3 — CID 164791301

IUPAC1-[10,11-dichloro-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone
SMILESCc1nnc(-c2nc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)o1
InChIInChI=1S/C15H13Cl2N5O3/c1-6-20-21-15(25-6)13-10-7-4-22(9(24)5-23)3-2-8(7)18-12(10)11(16)14(17)19-13/h18,23H,2-5H2,1H3
InChIKeyVZKBUOZNDKFCLR-UHFFFAOYSA-N
MW382.21 g/mol
LogP2.11
Rot. Bonds2

About 1-[10,11-dichloro-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone

1-[10,11-dichloro-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone (PubChem CID 164791301) has the molecular formula C15H13Cl2N5O3 and a molecular weight of 382.21 g/mol. Its IUPAC name is 1-[10,11-dichloro-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[10,11-dichloro-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone
PubChem CID164791301
Molecular FormulaC15H13Cl2N5O3
Molecular Weight382.21 g/mol
Exact Mass381.04
IUPAC Name1-[10,11-dichloro-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone
SMILESCc1nnc(-c2nc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)o1
InChIInChI=1S/C15H13Cl2N5O3/c1-6-20-21-15(25-6)13-10-7-4-22(9(24)5-23)3-2-8(7)18-12(10)11(16)14(17)19-13/h18,23H,2-5H2,1H3
InChIKeyVZKBUOZNDKFCLR-UHFFFAOYSA-N
XLogP2.11
TPSA108.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[10,11-dichloro-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone with MolForge

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Related Compounds

1-[10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone
CID 155104039
1-[6,7-dichloro-9-(1,3-dimethylpyrazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 155117474
1-[6,7-dichloro-9-(2-hydroxyphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 139388502
tert-butyl 10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
CID 155117362
1-[5,6-dichloro-4-(cyclopropylmethoxy)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-2-hydroxyethanone
CID 155104046
1-[9-[(Z)-1-amino-3-[2-(methylamino)ethylimino]prop-1-enyl]-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 172580115
1-(8-bromo-7-chloro-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-hydroxyethanone
CID 147848348
1-[7-chloro-6-fluoro-9-[(3R)-3-methylpyrrolidin-1-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 139387878
1-[6,7-dichloro-9-(2-decyl-1,5-dihydropyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 172580240
N-[2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-1-enyl]amino]ethyl]formamide;ethane;octan-1-amine
CID 172579954
2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-2-enylidene]amino]-N-(9-aminononyl)acetamide
CID 172579979
6-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]-6-oxohexanoic acid
CID 176557912

Frequently Asked Questions

What is the IUPAC name of 1-[10,11-dichloro-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone?
The IUPAC name of 1-[10,11-dichloro-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone (CID 164791301) is 1-[10,11-dichloro-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[10,11-dichloro-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[10,11-dichloro-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone is Cc1nnc(-c2nc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)o1.
What is the InChIKey of 1-[10,11-dichloro-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone?
The InChIKey is VZKBUOZNDKFCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N5O3/c1-6-20-21-15(25-6)13-10-7-4-22(9(24)5-23)3-2-8(7)18-12(10)11(16)14(17)19-13/h18,23H,2-5H2,1H3.
What are the key properties of 1-[10,11-dichloro-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone?
1-[10,11-dichloro-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone has a molecular weight of 382.21 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10,11-dichloro-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone is sourced from PubChem (CID 164791301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).