14-(2-aminoethyl)-6-chloro-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one

C16H12ClN3O — CID 46907249

IUPAC14-(2-aminoethyl)-6-chloro-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
SMILESNCCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIInChI=1S/C16H12ClN3O/c17-11-5-1-3-9-13(11)16(21)10-4-2-6-12-14(10)15(9)19-20(12)8-7-18/h1-6H,7-8,18H2
InChIKeyYFBLNYYKYOEZMC-UHFFFAOYSA-N
MW297.75 g/mol
LogP2.86
Rot. Bonds2

About 14-(2-aminoethyl)-6-chloro-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one

14-(2-aminoethyl)-6-chloro-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one (PubChem CID 46907249) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is 14-(2-aminoethyl)-6-chloro-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one.

Molecular Properties

Compound Name14-(2-aminoethyl)-6-chloro-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
PubChem CID46907249
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name14-(2-aminoethyl)-6-chloro-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
SMILESNCCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIInChI=1S/C16H12ClN3O/c17-11-5-1-3-9-13(11)16(21)10-4-2-6-12-14(10)15(9)19-20(12)8-7-18/h1-6H,7-8,18H2
InChIKeyYFBLNYYKYOEZMC-UHFFFAOYSA-N
XLogP2.86
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 14-(2-aminoethyl)-6-chloro-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 14-(2-aminoethyl)-6-chloro-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one?
The IUPAC name of 14-(2-aminoethyl)-6-chloro-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one (CID 46907249) is 14-(2-aminoethyl)-6-chloro-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one.
What is the SMILES notation for 14-(2-aminoethyl)-6-chloro-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one?
The canonical SMILES for 14-(2-aminoethyl)-6-chloro-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one is NCCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2.
What is the InChIKey of 14-(2-aminoethyl)-6-chloro-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one?
The InChIKey is YFBLNYYKYOEZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O/c17-11-5-1-3-9-13(11)16(21)10-4-2-6-12-14(10)15(9)19-20(12)8-7-18/h1-6H,7-8,18H2.
What are the key properties of 14-(2-aminoethyl)-6-chloro-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one?
14-(2-aminoethyl)-6-chloro-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one has a molecular weight of 297.75 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-aminoethyl)-6-chloro-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one is sourced from PubChem (CID 46907249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).