(18S)-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,14,16-octaen-16-amine

C21H14ClN3O — CID 7256430

IUPAC(18S)-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,14,16-octaen-16-amine
SMILESNc1ncnc2c1[C@@H](c1ccc(Cl)cc1)c1c(ccc3ccccc13)O2
InChIInChI=1S/C21H14ClN3O/c22-14-8-5-13(6-9-14)17-18-15-4-2-1-3-12(15)7-10-16(18)26-21-19(17)20(23)24-11-25-21/h1-11,17H,(H2,23,24,25)/t17-/m0/s1
InChIKeyMTMJIBMGIQTLOE-KRWDZBQOSA-N
MW359.82 g/mol
LogP5.15
Rot. Bonds1

About (18S)-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,14,16-octaen-16-amine

(18S)-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,14,16-octaen-16-amine (PubChem CID 7256430) has the molecular formula C21H14ClN3O and a molecular weight of 359.82 g/mol. Its IUPAC name is (18S)-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,14,16-octaen-16-amine.

Molecular Properties

Compound Name(18S)-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,14,16-octaen-16-amine
PubChem CID7256430
Molecular FormulaC21H14ClN3O
Molecular Weight359.82 g/mol
Exact Mass359.08
IUPAC Name(18S)-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,14,16-octaen-16-amine
SMILESNc1ncnc2c1[C@@H](c1ccc(Cl)cc1)c1c(ccc3ccccc13)O2
InChIInChI=1S/C21H14ClN3O/c22-14-8-5-13(6-9-14)17-18-15-4-2-1-3-12(15)7-10-16(18)26-21-19(17)20(23)24-11-25-21/h1-11,17H,(H2,23,24,25)/t17-/m0/s1
InChIKeyMTMJIBMGIQTLOE-KRWDZBQOSA-N
XLogP5.15
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.82
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (18S)-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,14,16-octaen-16-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18S)-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,14,16-octaen-16-amine?
The IUPAC name of (18S)-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,14,16-octaen-16-amine (CID 7256430) is (18S)-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,14,16-octaen-16-amine.
What is the SMILES notation for (18S)-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,14,16-octaen-16-amine?
The canonical SMILES for (18S)-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,14,16-octaen-16-amine is Nc1ncnc2c1[C@@H](c1ccc(Cl)cc1)c1c(ccc3ccccc13)O2.
What is the InChIKey of (18S)-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,14,16-octaen-16-amine?
The InChIKey is MTMJIBMGIQTLOE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H14ClN3O/c22-14-8-5-13(6-9-14)17-18-15-4-2-1-3-12(15)7-10-16(18)26-21-19(17)20(23)24-11-25-21/h1-11,17H,(H2,23,24,25)/t17-/m0/s1.
What are the key properties of (18S)-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,14,16-octaen-16-amine?
(18S)-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,14,16-octaen-16-amine has a molecular weight of 359.82 g/mol, XLogP of 5.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (18S)-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,14,16-octaen-16-amine is sourced from PubChem (CID 7256430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).