(4S,12S,14R,19R,21S)-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-ol

C19H22N2O2 — CID 50990044

IUPAC(4S,12S,14R,19R,21S)-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-ol
SMILESOC1OCC=C2CN3CC[C@]45c6ccccc6N[C@H]4C1[C@H]2C[C@H]35
InChIInChI=1S/C19H22N2O2/c22-18-16-12-9-15-19(6-7-21(15)10-11(12)5-8-23-18)13-3-1-2-4-14(13)20-17(16)19/h1-5,12,15-18,20,22H,6-10H2/t12-,15-,16?,17-,18?,19+/m0/s1
InChIKeyUFUDXCDPABDFHK-VFPDZWEOSA-N
MW310.40 g/mol
LogP1.72
Rot. Bonds

About (4S,12S,14R,19R,21S)-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-ol

(4S,12S,14R,19R,21S)-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-ol (PubChem CID 50990044) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (4S,12S,14R,19R,21S)-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-ol.

Molecular Properties

Compound Name(4S,12S,14R,19R,21S)-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-ol
PubChem CID50990044
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(4S,12S,14R,19R,21S)-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-ol
SMILESOC1OCC=C2CN3CC[C@]45c6ccccc6N[C@H]4C1[C@H]2C[C@H]35
InChIInChI=1S/C19H22N2O2/c22-18-16-12-9-15-19(6-7-21(15)10-11(12)5-8-23-18)13-3-1-2-4-14(13)20-17(16)19/h1-5,12,15-18,20,22H,6-10H2/t12-,15-,16?,17-,18?,19+/m0/s1
InChIKeyUFUDXCDPABDFHK-VFPDZWEOSA-N
XLogP1.72
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,12S,14R,19R,21S)-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,12S,14R,19R,21S)-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-ol?
The IUPAC name of (4S,12S,14R,19R,21S)-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-ol (CID 50990044) is (4S,12S,14R,19R,21S)-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-ol.
What is the SMILES notation for (4S,12S,14R,19R,21S)-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-ol?
The canonical SMILES for (4S,12S,14R,19R,21S)-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-ol is OC1OCC=C2CN3CC[C@]45c6ccccc6N[C@H]4C1[C@H]2C[C@H]35.
What is the InChIKey of (4S,12S,14R,19R,21S)-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-ol?
The InChIKey is UFUDXCDPABDFHK-VFPDZWEOSA-N. The full InChI is InChI=1S/C19H22N2O2/c22-18-16-12-9-15-19(6-7-21(15)10-11(12)5-8-23-18)13-3-1-2-4-14(13)20-17(16)19/h1-5,12,15-18,20,22H,6-10H2/t12-,15-,16?,17-,18?,19+/m0/s1.
What are the key properties of (4S,12S,14R,19R,21S)-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-ol?
(4S,12S,14R,19R,21S)-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-ol has a molecular weight of 310.40 g/mol, XLogP of 1.72, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12S,14R,19R,21S)-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-ol is sourced from PubChem (CID 50990044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).