10-chloro-6-hydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one

C18H16ClN3O3 — CID 11046547

IUPAC10-chloro-6-hydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
SMILESO=C1c2c(O)cccc2-c2nn(CCNCCO)c3ccc(Cl)c1c23
InChIInChI=1S/C18H16ClN3O3/c19-11-4-5-12-16-15(11)18(25)14-10(2-1-3-13(14)24)17(16)21-22(12)8-6-20-7-9-23/h1-5,20,23-24H,6-9H2
InChIKeyNUYJKMWOLOWFNU-UHFFFAOYSA-N
MW357.80 g/mol
LogP2.19
Rot. Bonds5

About 10-chloro-6-hydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one

10-chloro-6-hydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one (PubChem CID 11046547) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 10-chloro-6-hydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one.

Molecular Properties

Compound Name10-chloro-6-hydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
PubChem CID11046547
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name10-chloro-6-hydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
SMILESO=C1c2c(O)cccc2-c2nn(CCNCCO)c3ccc(Cl)c1c23
InChIInChI=1S/C18H16ClN3O3/c19-11-4-5-12-16-15(11)18(25)14-10(2-1-3-13(14)24)17(16)21-22(12)8-6-20-7-9-23/h1-5,20,23-24H,6-9H2
InChIKeyNUYJKMWOLOWFNU-UHFFFAOYSA-N
XLogP2.19
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-chloro-6-hydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-6-hydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one?
The IUPAC name of 10-chloro-6-hydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one (CID 11046547) is 10-chloro-6-hydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one.
What is the SMILES notation for 10-chloro-6-hydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one?
The canonical SMILES for 10-chloro-6-hydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one is O=C1c2c(O)cccc2-c2nn(CCNCCO)c3ccc(Cl)c1c23.
What is the InChIKey of 10-chloro-6-hydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one?
The InChIKey is NUYJKMWOLOWFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c19-11-4-5-12-16-15(11)18(25)14-10(2-1-3-13(14)24)17(16)21-22(12)8-6-20-7-9-23/h1-5,20,23-24H,6-9H2.
What are the key properties of 10-chloro-6-hydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one?
10-chloro-6-hydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one has a molecular weight of 357.80 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-6-hydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one is sourced from PubChem (CID 11046547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).