(17E)-14-chloro-17-[2-(dimethylamino)ethoxyimino]-7-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11(16),12,14-hexaen-9-one

C19H20ClN5O2 — CID 172942609

IUPAC(17E)-14-chloro-17-[2-(dimethylamino)ethoxyimino]-7-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11(16),12,14-hexaen-9-one
SMILESCC1C=CN=C2N=C3/C(=N/OCCN(C)C)c4cc(Cl)ccc4N3C(=O)C21
InChIInChI=1S/C19H20ClN5O2/c1-11-6-7-21-17-15(11)19(26)25-14-5-4-12(20)10-13(14)16(18(25)22-17)23-27-9-8-24(2)3/h4-7,10-11,15H,8-9H2,1-3H3/b23-16+
InChIKeyZQUPLGGMRKLHLY-XQNSMLJCSA-N
MW385.86 g/mol
LogP2.56
Rot. Bonds4

About (17E)-14-chloro-17-[2-(dimethylamino)ethoxyimino]-7-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11(16),12,14-hexaen-9-one

(17E)-14-chloro-17-[2-(dimethylamino)ethoxyimino]-7-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11(16),12,14-hexaen-9-one (PubChem CID 172942609) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is (17E)-14-chloro-17-[2-(dimethylamino)ethoxyimino]-7-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11(16),12,14-hexaen-9-one.

Molecular Properties

Compound Name(17E)-14-chloro-17-[2-(dimethylamino)ethoxyimino]-7-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11(16),12,14-hexaen-9-one
PubChem CID172942609
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Name(17E)-14-chloro-17-[2-(dimethylamino)ethoxyimino]-7-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11(16),12,14-hexaen-9-one
SMILESCC1C=CN=C2N=C3/C(=N/OCCN(C)C)c4cc(Cl)ccc4N3C(=O)C21
InChIInChI=1S/C19H20ClN5O2/c1-11-6-7-21-17-15(11)19(26)25-14-5-4-12(20)10-13(14)16(18(25)22-17)23-27-9-8-24(2)3/h4-7,10-11,15H,8-9H2,1-3H3/b23-16+
InChIKeyZQUPLGGMRKLHLY-XQNSMLJCSA-N
XLogP2.56
TPSA69.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

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
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Frequently Asked Questions

What is the IUPAC name of (17E)-14-chloro-17-[2-(dimethylamino)ethoxyimino]-7-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11(16),12,14-hexaen-9-one?
The IUPAC name of (17E)-14-chloro-17-[2-(dimethylamino)ethoxyimino]-7-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11(16),12,14-hexaen-9-one (CID 172942609) is (17E)-14-chloro-17-[2-(dimethylamino)ethoxyimino]-7-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11(16),12,14-hexaen-9-one.
What is the SMILES notation for (17E)-14-chloro-17-[2-(dimethylamino)ethoxyimino]-7-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11(16),12,14-hexaen-9-one?
The canonical SMILES for (17E)-14-chloro-17-[2-(dimethylamino)ethoxyimino]-7-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11(16),12,14-hexaen-9-one is CC1C=CN=C2N=C3/C(=N/OCCN(C)C)c4cc(Cl)ccc4N3C(=O)C21.
What is the InChIKey of (17E)-14-chloro-17-[2-(dimethylamino)ethoxyimino]-7-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11(16),12,14-hexaen-9-one?
The InChIKey is ZQUPLGGMRKLHLY-XQNSMLJCSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c1-11-6-7-21-17-15(11)19(26)25-14-5-4-12(20)10-13(14)16(18(25)22-17)23-27-9-8-24(2)3/h4-7,10-11,15H,8-9H2,1-3H3/b23-16+.
What are the key properties of (17E)-14-chloro-17-[2-(dimethylamino)ethoxyimino]-7-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11(16),12,14-hexaen-9-one?
(17E)-14-chloro-17-[2-(dimethylamino)ethoxyimino]-7-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11(16),12,14-hexaen-9-one has a molecular weight of 385.86 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17E)-14-chloro-17-[2-(dimethylamino)ethoxyimino]-7-methyl-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,11(16),12,14-hexaen-9-one is sourced from PubChem (CID 172942609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).