14-chloro-17-[2-(dimethylamino)ethoxyimino]-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaen-9-one

C18H16ClN5O2 — CID 160990161

IUPAC14-chloro-17-[2-(dimethylamino)ethoxyimino]-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaen-9-one
SMILESCN(C)CCON=C1c2cc(Cl)ccc2-n2c1nc1ncccc1c2=O
InChIInChI=1S/C18H16ClN5O2/c1-23(2)8-9-26-22-15-13-10-11(19)5-6-14(13)24-17(15)21-16-12(18(24)25)4-3-7-20-16/h3-7,10H,8-9H2,1-2H3
InChIKeyTUNABQLVZUMWQY-UHFFFAOYSA-N
MW369.81 g/mol
LogP2.08
Rot. Bonds4

About 14-chloro-17-[2-(dimethylamino)ethoxyimino]-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaen-9-one

14-chloro-17-[2-(dimethylamino)ethoxyimino]-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaen-9-one (PubChem CID 160990161) has the molecular formula C18H16ClN5O2 and a molecular weight of 369.81 g/mol. Its IUPAC name is 14-chloro-17-[2-(dimethylamino)ethoxyimino]-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaen-9-one.

Molecular Properties

Compound Name14-chloro-17-[2-(dimethylamino)ethoxyimino]-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaen-9-one
PubChem CID160990161
Molecular FormulaC18H16ClN5O2
Molecular Weight369.81 g/mol
Exact Mass369.10
IUPAC Name14-chloro-17-[2-(dimethylamino)ethoxyimino]-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaen-9-one
SMILESCN(C)CCON=C1c2cc(Cl)ccc2-n2c1nc1ncccc1c2=O
InChIInChI=1S/C18H16ClN5O2/c1-23(2)8-9-26-22-15-13-10-11(19)5-6-14(13)24-17(15)21-16-12(18(24)25)4-3-7-20-16/h3-7,10H,8-9H2,1-2H3
InChIKeyTUNABQLVZUMWQY-UHFFFAOYSA-N
XLogP2.08
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-17-[2-(dimethylamino)ethoxyimino]-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaen-9-one?
The IUPAC name of 14-chloro-17-[2-(dimethylamino)ethoxyimino]-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaen-9-one (CID 160990161) is 14-chloro-17-[2-(dimethylamino)ethoxyimino]-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaen-9-one.
What is the SMILES notation for 14-chloro-17-[2-(dimethylamino)ethoxyimino]-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaen-9-one?
The canonical SMILES for 14-chloro-17-[2-(dimethylamino)ethoxyimino]-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaen-9-one is CN(C)CCON=C1c2cc(Cl)ccc2-n2c1nc1ncccc1c2=O.
What is the InChIKey of 14-chloro-17-[2-(dimethylamino)ethoxyimino]-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaen-9-one?
The InChIKey is TUNABQLVZUMWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2/c1-23(2)8-9-26-22-15-13-10-11(19)5-6-14(13)24-17(15)21-16-12(18(24)25)4-3-7-20-16/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 14-chloro-17-[2-(dimethylamino)ethoxyimino]-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaen-9-one?
14-chloro-17-[2-(dimethylamino)ethoxyimino]-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaen-9-one has a molecular weight of 369.81 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-17-[2-(dimethylamino)ethoxyimino]-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaen-9-one is sourced from PubChem (CID 160990161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).