14-[2-[2-azidoethyl(methyl)amino]ethyl]-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

C19H17ClN6O — CID 45481988

IUPAC14-[2-[2-azidoethyl(methyl)amino]ethyl]-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
SMILESCN(CCN=[N+]=[N-])CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIInChI=1S/C19H17ClN6O/c1-25(9-8-22-24-21)10-11-26-15-7-3-5-13-17(15)18(23-26)12-4-2-6-14(20)16(12)19(13)27/h2-7H,8-11H2,1H3
InChIKeyZNKMCDBTNJNYRP-UHFFFAOYSA-N
MW380.84 g/mol
LogP4.14
Rot. Bonds6

About 14-[2-[2-azidoethyl(methyl)amino]ethyl]-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-[2-azidoethyl(methyl)amino]ethyl]-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 45481988) has the molecular formula C19H17ClN6O and a molecular weight of 380.84 g/mol. Its IUPAC name is 14-[2-[2-azidoethyl(methyl)amino]ethyl]-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-[2-azidoethyl(methyl)amino]ethyl]-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 CID45481988
Molecular FormulaC19H17ClN6O
Molecular Weight380.84 g/mol
Exact Mass380.12
IUPAC Name14-[2-[2-azidoethyl(methyl)amino]ethyl]-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
SMILESCN(CCN=[N+]=[N-])CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIInChI=1S/C19H17ClN6O/c1-25(9-8-22-24-21)10-11-26-15-7-3-5-13-17(15)18(23-26)12-4-2-6-14(20)16(12)19(13)27/h2-7H,8-11H2,1H3
InChIKeyZNKMCDBTNJNYRP-UHFFFAOYSA-N
XLogP4.14
TPSA86.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-[2-[2-azidoethyl(methyl)amino]ethyl]-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-[2-azidoethyl(methyl)amino]ethyl]-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 45481988) is 14-[2-[2-azidoethyl(methyl)amino]ethyl]-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-[2-azidoethyl(methyl)amino]ethyl]-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-[2-azidoethyl(methyl)amino]ethyl]-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 CN(CCN=[N+]=[N-])CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2.
What is the InChIKey of 14-[2-[2-azidoethyl(methyl)amino]ethyl]-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 ZNKMCDBTNJNYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O/c1-25(9-8-22-24-21)10-11-26-15-7-3-5-13-17(15)18(23-26)12-4-2-6-14(20)16(12)19(13)27/h2-7H,8-11H2,1H3.
What are the key properties of 14-[2-[2-azidoethyl(methyl)amino]ethyl]-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-[2-azidoethyl(methyl)amino]ethyl]-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 380.84 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-[2-azidoethyl(methyl)amino]ethyl]-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 45481988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).