(10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

C22H26N2O2 — CID 172549468

IUPAC(10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCOc1ccccc1CCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCO3
InChIInChI=1S/C22H26N2O2/c1-25-20-7-3-2-5-16(20)9-11-23-12-10-19-18(15-23)17-6-4-8-21-22(17)24(19)13-14-26-21/h2-8,18-19H,9-15H2,1H3/t18-,19-/m0/s1
InChIKeyJXHDSXNNRDCSTC-OALUTQOASA-N
MW350.46 g/mol
LogP3.31
Rot. Bonds4

About (10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

(10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (PubChem CID 172549468) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.

Molecular Properties

Compound Name(10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
PubChem CID172549468
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCOc1ccccc1CCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCO3
InChIInChI=1S/C22H26N2O2/c1-25-20-7-3-2-5-16(20)9-11-23-12-10-19-18(15-23)17-6-4-8-21-22(17)24(19)13-14-26-21/h2-8,18-19H,9-15H2,1H3/t18-,19-/m0/s1
InChIKeyJXHDSXNNRDCSTC-OALUTQOASA-N
XLogP3.31
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The IUPAC name of (10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (CID 172549468) is (10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.
What is the SMILES notation for (10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The canonical SMILES for (10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is COc1ccccc1CCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCO3.
What is the InChIKey of (10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The InChIKey is JXHDSXNNRDCSTC-OALUTQOASA-N. The full InChI is InChI=1S/C22H26N2O2/c1-25-20-7-3-2-5-16(20)9-11-23-12-10-19-18(15-23)17-6-4-8-21-22(17)24(19)13-14-26-21/h2-8,18-19H,9-15H2,1H3/t18-,19-/m0/s1.
What are the key properties of (10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
(10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene has a molecular weight of 350.46 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-12-[2-(2-methoxyphenyl)ethyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is sourced from PubChem (CID 172549468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).