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

C16H17Cl2N3O3 — CID 155104046

IUPAC1-[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
SMILESO=C(CO)N1CCc2[nH]c3c(Cl)c(Cl)c(OCC4CC4)nc3c2C1
InChIInChI=1S/C16H17Cl2N3O3/c17-12-13(18)16(24-7-8-1-2-8)20-14-9-5-21(11(23)6-22)4-3-10(9)19-15(12)14/h8,19,22H,1-7H2
InChIKeyZHXBGYFGHFYJDB-UHFFFAOYSA-N
MW370.24 g/mol
LogP2.54
Rot. Bonds4

About 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

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 (PubChem CID 155104046) has the molecular formula C16H17Cl2N3O3 and a molecular weight of 370.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID155104046
Molecular FormulaC16H17Cl2N3O3
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name1-[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
SMILESO=C(CO)N1CCc2[nH]c3c(Cl)c(Cl)c(OCC4CC4)nc3c2C1
InChIInChI=1S/C16H17Cl2N3O3/c17-12-13(18)16(24-7-8-1-2-8)20-14-9-5-21(11(23)6-22)4-3-10(9)19-15(12)14/h8,19,22H,1-7H2
InChIKeyZHXBGYFGHFYJDB-UHFFFAOYSA-N
XLogP2.54
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CO)N1CCc2[nH]c3c(Cl)c(Cl)c(OCC4CC4)nc3c2C1.
What is the InChIKey of 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?
The InChIKey is ZHXBGYFGHFYJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O3/c17-12-13(18)16(24-7-8-1-2-8)20-14-9-5-21(11(23)6-22)4-3-10(9)19-15(12)14/h8,19,22H,1-7H2.
What are the key properties of 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?
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 has a molecular weight of 370.24 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155104046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).