13-(2-chloroacetyl)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one

C17H17ClN2O2 — CID 3557499

IUPAC13-(2-chloroacetyl)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one
SMILESCc1ccc2c(c1)c(=O)c1c3n2CCN(C(=O)CCl)C3CC1
InChIInChI=1S/C17H17ClN2O2/c1-10-2-4-13-12(8-10)17(22)11-3-5-14-16(11)20(13)7-6-19(14)15(21)9-18/h2,4,8,14H,3,5-7,9H2,1H3
InChIKeyOUTWDXPGWJBTIY-UHFFFAOYSA-N
MW316.79 g/mol
LogP2.38
Rot. Bonds1

About 13-(2-chloroacetyl)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one

13-(2-chloroacetyl)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one (PubChem CID 3557499) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is 13-(2-chloroacetyl)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one.

Molecular Properties

Compound Name13-(2-chloroacetyl)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one
PubChem CID3557499
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Name13-(2-chloroacetyl)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one
SMILESCc1ccc2c(c1)c(=O)c1c3n2CCN(C(=O)CCl)C3CC1
InChIInChI=1S/C17H17ClN2O2/c1-10-2-4-13-12(8-10)17(22)11-3-5-14-16(11)20(13)7-6-19(14)15(21)9-18/h2,4,8,14H,3,5-7,9H2,1H3
InChIKeyOUTWDXPGWJBTIY-UHFFFAOYSA-N
XLogP2.38
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-(2-chloroacetyl)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one?
The IUPAC name of 13-(2-chloroacetyl)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one (CID 3557499) is 13-(2-chloroacetyl)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one.
What is the SMILES notation for 13-(2-chloroacetyl)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one?
The canonical SMILES for 13-(2-chloroacetyl)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one is Cc1ccc2c(c1)c(=O)c1c3n2CCN(C(=O)CCl)C3CC1.
What is the InChIKey of 13-(2-chloroacetyl)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one?
The InChIKey is OUTWDXPGWJBTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c1-10-2-4-13-12(8-10)17(22)11-3-5-14-16(11)20(13)7-6-19(14)15(21)9-18/h2,4,8,14H,3,5-7,9H2,1H3.
What are the key properties of 13-(2-chloroacetyl)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one?
13-(2-chloroacetyl)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one has a molecular weight of 316.79 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-chloroacetyl)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one is sourced from PubChem (CID 3557499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).