(1R,2R,5R,7S,10S,11R,14S,15S)-7,11-diphenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one

C28H31NO2 — CID 11015167

IUPAC(1R,2R,5R,7S,10S,11R,14S,15S)-7,11-diphenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one
SMILESO=C1[C@@H]2C[C@@H](c3ccccc3)CC[C@@H]2[C@]2(c3ccccc3)OC[C@H]3[C@H]4CC[C@H](C4)[C@H]3N12
InChIInChI=1S/C28H31NO2/c30-27-23-16-19(18-7-3-1-4-8-18)13-14-25(23)28(22-9-5-2-6-10-22)29(27)26-21-12-11-20(15-21)24(26)17-31-28/h1-10,19-21,23-26H,11-17H2/t19-,20-,21+,23+,24-,25-,26+,28-/m0/s1
InChIKeyNTEXUUKYSBKMGJ-CDGVESGGSA-N
MW413.56 g/mol
LogP5.33
Rot. Bonds2

About (1R,2R,5R,7S,10S,11R,14S,15S)-7,11-diphenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one

(1R,2R,5R,7S,10S,11R,14S,15S)-7,11-diphenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one (PubChem CID 11015167) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is (1R,2R,5R,7S,10S,11R,14S,15S)-7,11-diphenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one.

Molecular Properties

Compound Name(1R,2R,5R,7S,10S,11R,14S,15S)-7,11-diphenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one
PubChem CID11015167
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Name(1R,2R,5R,7S,10S,11R,14S,15S)-7,11-diphenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one
SMILESO=C1[C@@H]2C[C@@H](c3ccccc3)CC[C@@H]2[C@]2(c3ccccc3)OC[C@H]3[C@H]4CC[C@H](C4)[C@H]3N12
InChIInChI=1S/C28H31NO2/c30-27-23-16-19(18-7-3-1-4-8-18)13-14-25(23)28(22-9-5-2-6-10-22)29(27)26-21-12-11-20(15-21)24(26)17-31-28/h1-10,19-21,23-26H,11-17H2/t19-,20-,21+,23+,24-,25-,26+,28-/m0/s1
InChIKeyNTEXUUKYSBKMGJ-CDGVESGGSA-N
XLogP5.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2R,5R,7S,10S,11R,14S,15S)-7,11-diphenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one with MolForge

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Related Compounds

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CID 21680543
7,10-Methano-10b-p-tolyl-3,4,6a,7,8,9,10,10a-octahydro-2h-[1,3] oxazino[2,3-a]isoindol-6-one
CID 73164136
6a,8-Diphenyl-11-oxoperhydroisoindolo[2,1-a][3,1]benzoxazine
CID 129708782
Pentacyclic Methylene-bridged Isoindolo[2,1-a][3,1]benzoxazinone
CID 168306703
(1S,2R,5S,10S,11R,14S,15R,16R)-11-(4-chlorophenyl)-16-phenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one
CID 638848
(1R,2S,11S,14R,15S)-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-5,7,9-triene-4,13-dione
CID 638855
(3S,8R,10R,11S,16R)-10-(4-methylphenyl)-9-oxa-1-azatetracyclo[8.7.0.03,8.011,16]heptadecan-17-one
CID 21680539
(1S,2R,14S,15R,16R)-11-(4-chlorophenyl)-16-phenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one
CID 22298041
(1R,2S,11R,14R,15S)-11-(4-methylphenyl)-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-5,7,9-trien-4-one
CID 101674272
(2R,7R,10R,11R,16R)-10-(4-methylphenyl)-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadecan-17-one
CID 101921096
(1R,2S,5S,10R,11R,14R,15S)-11-(4-methylphenyl)-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one
CID 101921100

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,7S,10S,11R,14S,15S)-7,11-diphenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one?
The IUPAC name of (1R,2R,5R,7S,10S,11R,14S,15S)-7,11-diphenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one (CID 11015167) is (1R,2R,5R,7S,10S,11R,14S,15S)-7,11-diphenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one.
What is the SMILES notation for (1R,2R,5R,7S,10S,11R,14S,15S)-7,11-diphenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one?
The canonical SMILES for (1R,2R,5R,7S,10S,11R,14S,15S)-7,11-diphenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one is O=C1[C@@H]2C[C@@H](c3ccccc3)CC[C@@H]2[C@]2(c3ccccc3)OC[C@H]3[C@H]4CC[C@H](C4)[C@H]3N12.
What is the InChIKey of (1R,2R,5R,7S,10S,11R,14S,15S)-7,11-diphenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one?
The InChIKey is NTEXUUKYSBKMGJ-CDGVESGGSA-N. The full InChI is InChI=1S/C28H31NO2/c30-27-23-16-19(18-7-3-1-4-8-18)13-14-25(23)28(22-9-5-2-6-10-22)29(27)26-21-12-11-20(15-21)24(26)17-31-28/h1-10,19-21,23-26H,11-17H2/t19-,20-,21+,23+,24-,25-,26+,28-/m0/s1.
What are the key properties of (1R,2R,5R,7S,10S,11R,14S,15S)-7,11-diphenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one?
(1R,2R,5R,7S,10S,11R,14S,15S)-7,11-diphenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one has a molecular weight of 413.56 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,7S,10S,11R,14S,15S)-7,11-diphenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one is sourced from PubChem (CID 11015167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).