(4S,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-triene

C19H24N2O — CID 162878109

IUPAC(4S,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-triene
SMILESC[C@H]1OC[C@@H]2[C@H]3C[C@@H]4N(CC[C@@]45c4ccccc4N[C@@H]25)C[C@H]31
InChIInChI=1S/C19H24N2O/c1-11-13-9-21-7-6-19-15-4-2-3-5-16(15)20-18(19)14(10-22-11)12(13)8-17(19)21/h2-5,11-14,17-18,20H,6-10H2,1H3/t11-,12+,13+,14-,17+,18+,19-/m1/s1
InChIKeyQPOYXHLTUXFCCU-RLLFADLLSA-N
MW296.41 g/mol
LogP2.48
Rot. Bonds

About (4S,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-triene

(4S,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-triene (PubChem CID 162878109) has the molecular formula C19H24N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is (4S,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-triene.

Molecular Properties

Compound Name(4S,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-triene
PubChem CID162878109
Molecular FormulaC19H24N2O
Molecular Weight296.41 g/mol
Exact Mass296.19
IUPAC Name(4S,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-triene
SMILESC[C@H]1OC[C@@H]2[C@H]3C[C@@H]4N(CC[C@@]45c4ccccc4N[C@@H]25)C[C@H]31
InChIInChI=1S/C19H24N2O/c1-11-13-9-21-7-6-19-15-4-2-3-5-16(15)20-18(19)14(10-22-11)12(13)8-17(19)21/h2-5,11-14,17-18,20H,6-10H2,1H3/t11-,12+,13+,14-,17+,18+,19-/m1/s1
InChIKeyQPOYXHLTUXFCCU-RLLFADLLSA-N
XLogP2.48
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-triene?
The IUPAC name of (4S,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-triene (CID 162878109) is (4S,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-triene.
What is the SMILES notation for (4S,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-triene?
The canonical SMILES for (4S,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-triene is C[C@H]1OC[C@@H]2[C@H]3C[C@@H]4N(CC[C@@]45c4ccccc4N[C@@H]25)C[C@H]31.
What is the InChIKey of (4S,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-triene?
The InChIKey is QPOYXHLTUXFCCU-RLLFADLLSA-N. The full InChI is InChI=1S/C19H24N2O/c1-11-13-9-21-7-6-19-15-4-2-3-5-16(15)20-18(19)14(10-22-11)12(13)8-17(19)21/h2-5,11-14,17-18,20H,6-10H2,1H3/t11-,12+,13+,14-,17+,18+,19-/m1/s1.
What are the key properties of (4S,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-triene?
(4S,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-triene has a molecular weight of 296.41 g/mol, XLogP of 2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12S,13R,16R,17S,18R,20S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-triene is sourced from PubChem (CID 162878109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).