(10R,15S)-7-(2-chloro-4-methoxyphenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene

C21H23ClN2O — CID 69433292

IUPAC(10R,15S)-7-(2-chloro-4-methoxyphenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
SMILESCOc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCC3)c(Cl)c1
InChIInChI=1S/C21H23ClN2O/c1-25-15-4-5-16(19(22)11-15)14-9-13-3-2-8-24-20-6-7-23-12-18(20)17(10-14)21(13)24/h4-5,9-11,18,20,23H,2-3,6-8,12H2,1H3/t18-,20-/m0/s1
InChIKeyIYTKAGGDPIRPDN-ICSRJNTNSA-N
MW354.88 g/mol
LogP4.23
Rot. Bonds2

About (10R,15S)-7-(2-chloro-4-methoxyphenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene

(10R,15S)-7-(2-chloro-4-methoxyphenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene (PubChem CID 69433292) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is (10R,15S)-7-(2-chloro-4-methoxyphenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene.

Molecular Properties

Compound Name(10R,15S)-7-(2-chloro-4-methoxyphenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
PubChem CID69433292
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name(10R,15S)-7-(2-chloro-4-methoxyphenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
SMILESCOc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCC3)c(Cl)c1
InChIInChI=1S/C21H23ClN2O/c1-25-15-4-5-16(19(22)11-15)14-9-13-3-2-8-24-20-6-7-23-12-18(20)17(10-14)21(13)24/h4-5,9-11,18,20,23H,2-3,6-8,12H2,1H3/t18-,20-/m0/s1
InChIKeyIYTKAGGDPIRPDN-ICSRJNTNSA-N
XLogP4.23
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (10R,15S)-7-(2-chloro-4-methoxyphenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene?
The IUPAC name of (10R,15S)-7-(2-chloro-4-methoxyphenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene (CID 69433292) is (10R,15S)-7-(2-chloro-4-methoxyphenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene.
What is the SMILES notation for (10R,15S)-7-(2-chloro-4-methoxyphenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene?
The canonical SMILES for (10R,15S)-7-(2-chloro-4-methoxyphenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene is COc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCC3)c(Cl)c1.
What is the InChIKey of (10R,15S)-7-(2-chloro-4-methoxyphenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene?
The InChIKey is IYTKAGGDPIRPDN-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H23ClN2O/c1-25-15-4-5-16(19(22)11-15)14-9-13-3-2-8-24-20-6-7-23-12-18(20)17(10-14)21(13)24/h4-5,9-11,18,20,23H,2-3,6-8,12H2,1H3/t18-,20-/m0/s1.
What are the key properties of (10R,15S)-7-(2-chloro-4-methoxyphenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene?
(10R,15S)-7-(2-chloro-4-methoxyphenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene has a molecular weight of 354.88 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-7-(2-chloro-4-methoxyphenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene is sourced from PubChem (CID 69433292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).