(15S,16R,18S,20S)-16-methyl-17-oxa-1,11-diazahexacyclo[9.7.2.115,18.02,7.08,19.015,20]henicosa-2,4,6,8(19),13-pentaene

C19H20N2O — CID 71501404

IUPAC(15S,16R,18S,20S)-16-methyl-17-oxa-1,11-diazahexacyclo[9.7.2.115,18.02,7.08,19.015,20]henicosa-2,4,6,8(19),13-pentaene
SMILESC[C@H]1O[C@H]2C[C@@]13C=CCN1CCc4c(n2c2ccccc42)[C@@H]13
InChIInChI=1S/C19H20N2O/c1-12-19-8-4-9-20-10-7-14-13-5-2-3-6-15(13)21(16(11-19)22-12)17(14)18(19)20/h2-6,8,12,16,18H,7,9-11H2,1H3/t12-,16+,18-,19+/m1/s1
InChIKeyFTSPQTZEHUCKSF-QUSXHRHCSA-N
MW292.38 g/mol
LogP3.42
Rot. Bonds

About (15S,16R,18S,20S)-16-methyl-17-oxa-1,11-diazahexacyclo[9.7.2.115,18.02,7.08,19.015,20]henicosa-2,4,6,8(19),13-pentaene

(15S,16R,18S,20S)-16-methyl-17-oxa-1,11-diazahexacyclo[9.7.2.115,18.02,7.08,19.015,20]henicosa-2,4,6,8(19),13-pentaene (PubChem CID 71501404) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is (15S,16R,18S,20S)-16-methyl-17-oxa-1,11-diazahexacyclo[9.7.2.115,18.02,7.08,19.015,20]henicosa-2,4,6,8(19),13-pentaene.

Molecular Properties

Compound Name(15S,16R,18S,20S)-16-methyl-17-oxa-1,11-diazahexacyclo[9.7.2.115,18.02,7.08,19.015,20]henicosa-2,4,6,8(19),13-pentaene
PubChem CID71501404
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name(15S,16R,18S,20S)-16-methyl-17-oxa-1,11-diazahexacyclo[9.7.2.115,18.02,7.08,19.015,20]henicosa-2,4,6,8(19),13-pentaene
SMILESC[C@H]1O[C@H]2C[C@@]13C=CCN1CCc4c(n2c2ccccc42)[C@@H]13
InChIInChI=1S/C19H20N2O/c1-12-19-8-4-9-20-10-7-14-13-5-2-3-6-15(13)21(16(11-19)22-12)17(14)18(19)20/h2-6,8,12,16,18H,7,9-11H2,1H3/t12-,16+,18-,19+/m1/s1
InChIKeyFTSPQTZEHUCKSF-QUSXHRHCSA-N
XLogP3.42
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (15S,16R,18S,20S)-16-methyl-17-oxa-1,11-diazahexacyclo[9.7.2.115,18.02,7.08,19.015,20]henicosa-2,4,6,8(19),13-pentaene with MolForge

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Related Compounds

(15R,19S)-15,17,17-trimethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaene
CID 58381647
(15R,19S,21S)-18-oxa-1,11-diazahexacyclo[9.8.2.115,19.02,7.08,20.015,21]docosa-2,4,6,8(20)-tetraene
CID 11087694
15-ethyl-17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene
CID 14825826
(15S,16R,17R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-16,17-diol
CID 44613905
(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)methanol
CID 628233
(1R)-1-[(15S,17S,19R)-17-ethoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-15-yl]ethanol
CID 127030479
15-(2-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol
CID 73006730
(15R,17S,19S)-15-(2-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol
CID 11045206
1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 70622750
(15S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
CID 15559074
(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
CID 15559073
methyl (15S,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
CID 10472322

Frequently Asked Questions

What is the IUPAC name of (15S,16R,18S,20S)-16-methyl-17-oxa-1,11-diazahexacyclo[9.7.2.115,18.02,7.08,19.015,20]henicosa-2,4,6,8(19),13-pentaene?
The IUPAC name of (15S,16R,18S,20S)-16-methyl-17-oxa-1,11-diazahexacyclo[9.7.2.115,18.02,7.08,19.015,20]henicosa-2,4,6,8(19),13-pentaene (CID 71501404) is (15S,16R,18S,20S)-16-methyl-17-oxa-1,11-diazahexacyclo[9.7.2.115,18.02,7.08,19.015,20]henicosa-2,4,6,8(19),13-pentaene.
What is the SMILES notation for (15S,16R,18S,20S)-16-methyl-17-oxa-1,11-diazahexacyclo[9.7.2.115,18.02,7.08,19.015,20]henicosa-2,4,6,8(19),13-pentaene?
The canonical SMILES for (15S,16R,18S,20S)-16-methyl-17-oxa-1,11-diazahexacyclo[9.7.2.115,18.02,7.08,19.015,20]henicosa-2,4,6,8(19),13-pentaene is C[C@H]1O[C@H]2C[C@@]13C=CCN1CCc4c(n2c2ccccc42)[C@@H]13.
What is the InChIKey of (15S,16R,18S,20S)-16-methyl-17-oxa-1,11-diazahexacyclo[9.7.2.115,18.02,7.08,19.015,20]henicosa-2,4,6,8(19),13-pentaene?
The InChIKey is FTSPQTZEHUCKSF-QUSXHRHCSA-N. The full InChI is InChI=1S/C19H20N2O/c1-12-19-8-4-9-20-10-7-14-13-5-2-3-6-15(13)21(16(11-19)22-12)17(14)18(19)20/h2-6,8,12,16,18H,7,9-11H2,1H3/t12-,16+,18-,19+/m1/s1.
What are the key properties of (15S,16R,18S,20S)-16-methyl-17-oxa-1,11-diazahexacyclo[9.7.2.115,18.02,7.08,19.015,20]henicosa-2,4,6,8(19),13-pentaene?
(15S,16R,18S,20S)-16-methyl-17-oxa-1,11-diazahexacyclo[9.7.2.115,18.02,7.08,19.015,20]henicosa-2,4,6,8(19),13-pentaene has a molecular weight of 292.38 g/mol, XLogP of 3.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16R,18S,20S)-16-methyl-17-oxa-1,11-diazahexacyclo[9.7.2.115,18.02,7.08,19.015,20]henicosa-2,4,6,8(19),13-pentaene is sourced from PubChem (CID 71501404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).