(2S,7R,10S,11S,14S,16R)-10,14-diphenyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadecan-17-one

C27H31NO2 — CID 15536946

IUPAC(2S,7R,10S,11S,14S,16R)-10,14-diphenyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadecan-17-one
SMILESO=C1[C@@H]2C[C@@H](c3ccccc3)CC[C@@H]2[C@@]2(c3ccccc3)OC[C@@H]3CCCC[C@@H]3N12
InChIInChI=1S/C27H31NO2/c29-26-23-17-20(19-9-3-1-4-10-19)15-16-24(23)27(22-12-5-2-6-13-22)28(26)25-14-8-7-11-21(25)18-30-27/h1-6,9-10,12-13,20-21,23-25H,7-8,11,14-18H2/t20-,21-,23+,24-,25-,27+/m0/s1
InChIKeyFXIDOHGRWGHDGV-AKEDHBBMSA-N
MW401.55 g/mol
LogP5.47
Rot. Bonds2

About (2S,7R,10S,11S,14S,16R)-10,14-diphenyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadecan-17-one

(2S,7R,10S,11S,14S,16R)-10,14-diphenyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadecan-17-one (PubChem CID 15536946) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is (2S,7R,10S,11S,14S,16R)-10,14-diphenyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadecan-17-one.

Molecular Properties

Compound Name(2S,7R,10S,11S,14S,16R)-10,14-diphenyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadecan-17-one
PubChem CID15536946
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Name(2S,7R,10S,11S,14S,16R)-10,14-diphenyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadecan-17-one
SMILESO=C1[C@@H]2C[C@@H](c3ccccc3)CC[C@@H]2[C@@]2(c3ccccc3)OC[C@@H]3CCCC[C@@H]3N12
InChIInChI=1S/C27H31NO2/c29-26-23-17-20(19-9-3-1-4-10-19)15-16-24(23)27(22-12-5-2-6-13-22)28(26)25-14-8-7-11-21(25)18-30-27/h1-6,9-10,12-13,20-21,23-25H,7-8,11,14-18H2/t20-,21-,23+,24-,25-,27+/m0/s1
InChIKeyFXIDOHGRWGHDGV-AKEDHBBMSA-N
XLogP5.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of (2S,7R,10S,11S,14S,16R)-10,14-diphenyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadecan-17-one?
The IUPAC name of (2S,7R,10S,11S,14S,16R)-10,14-diphenyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadecan-17-one (CID 15536946) is (2S,7R,10S,11S,14S,16R)-10,14-diphenyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadecan-17-one.
What is the SMILES notation for (2S,7R,10S,11S,14S,16R)-10,14-diphenyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadecan-17-one?
The canonical SMILES for (2S,7R,10S,11S,14S,16R)-10,14-diphenyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadecan-17-one is O=C1[C@@H]2C[C@@H](c3ccccc3)CC[C@@H]2[C@@]2(c3ccccc3)OC[C@@H]3CCCC[C@@H]3N12.
What is the InChIKey of (2S,7R,10S,11S,14S,16R)-10,14-diphenyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadecan-17-one?
The InChIKey is FXIDOHGRWGHDGV-AKEDHBBMSA-N. The full InChI is InChI=1S/C27H31NO2/c29-26-23-17-20(19-9-3-1-4-10-19)15-16-24(23)27(22-12-5-2-6-13-22)28(26)25-14-8-7-11-21(25)18-30-27/h1-6,9-10,12-13,20-21,23-25H,7-8,11,14-18H2/t20-,21-,23+,24-,25-,27+/m0/s1.
What are the key properties of (2S,7R,10S,11S,14S,16R)-10,14-diphenyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadecan-17-one?
(2S,7R,10S,11S,14S,16R)-10,14-diphenyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadecan-17-one has a molecular weight of 401.55 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R,10S,11S,14S,16R)-10,14-diphenyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadecan-17-one is sourced from PubChem (CID 15536946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).