(1R,11S,15S)-17-benzyl-14-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,9-tetraen-13-one

C22H21NO2 — CID 102575831

IUPAC(1R,11S,15S)-17-benzyl-14-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,9-tetraen-13-one
SMILESO=C1C[C@H]2C3=CCc4ccccc4[C@@H]3N(Cc3ccccc3)C[C@H]2O1
InChIInChI=1S/C22H21NO2/c24-21-12-19-18-11-10-16-8-4-5-9-17(16)22(18)23(14-20(19)25-21)13-15-6-2-1-3-7-15/h1-9,11,19-20,22H,10,12-14H2/t19-,20+,22-/m0/s1
InChIKeyZZQZGZQTEQYBCO-VWPQPMDRSA-N
MW331.42 g/mol
LogP3.66
Rot. Bonds2

About (1R,11S,15S)-17-benzyl-14-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,9-tetraen-13-one

(1R,11S,15S)-17-benzyl-14-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,9-tetraen-13-one (PubChem CID 102575831) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (1R,11S,15S)-17-benzyl-14-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,9-tetraen-13-one.

Molecular Properties

Compound Name(1R,11S,15S)-17-benzyl-14-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,9-tetraen-13-one
PubChem CID102575831
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name(1R,11S,15S)-17-benzyl-14-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,9-tetraen-13-one
SMILESO=C1C[C@H]2C3=CCc4ccccc4[C@@H]3N(Cc3ccccc3)C[C@H]2O1
InChIInChI=1S/C22H21NO2/c24-21-12-19-18-11-10-16-8-4-5-9-17(16)22(18)23(14-20(19)25-21)13-15-6-2-1-3-7-15/h1-9,11,19-20,22H,10,12-14H2/t19-,20+,22-/m0/s1
InChIKeyZZQZGZQTEQYBCO-VWPQPMDRSA-N
XLogP3.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 24066948
ethyl 3-[(2R,5S)-9-(naphthalen-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate
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ethyl 3-[(2S,5S)-9-(naphthalen-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate
CID 156602732
(4S,7R,8R,8aS)-4,7,8-triphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
CID 134865520
methyl 2-[(2S,4R)-1-[(S)-oxolan-2-yl-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 57878518
methyl 2-[(2S,4R)-1-[[(2S)-oxolan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 90816573
methyl 2-[(2S,4R)-1-[[(2R)-oxolan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 91313596
methyl 2-[(2S,4R)-1-[(S)-[(2R)-oxolan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 140539511
methyl 2-[(2S,4R)-1-[(S)-[(2S)-oxolan-2-yl]-[4-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 140539512
(3S,5S)-5-[(1S)-1-(dibenzylamino)-2-methylpropyl]-3-methyloxolan-2-one
CID 10970195
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CID 23266756

Frequently Asked Questions

What is the IUPAC name of (1R,11S,15S)-17-benzyl-14-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,9-tetraen-13-one?
The IUPAC name of (1R,11S,15S)-17-benzyl-14-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,9-tetraen-13-one (CID 102575831) is (1R,11S,15S)-17-benzyl-14-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,9-tetraen-13-one.
What is the SMILES notation for (1R,11S,15S)-17-benzyl-14-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,9-tetraen-13-one?
The canonical SMILES for (1R,11S,15S)-17-benzyl-14-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,9-tetraen-13-one is O=C1C[C@H]2C3=CCc4ccccc4[C@@H]3N(Cc3ccccc3)C[C@H]2O1.
What is the InChIKey of (1R,11S,15S)-17-benzyl-14-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,9-tetraen-13-one?
The InChIKey is ZZQZGZQTEQYBCO-VWPQPMDRSA-N. The full InChI is InChI=1S/C22H21NO2/c24-21-12-19-18-11-10-16-8-4-5-9-17(16)22(18)23(14-20(19)25-21)13-15-6-2-1-3-7-15/h1-9,11,19-20,22H,10,12-14H2/t19-,20+,22-/m0/s1.
What are the key properties of (1R,11S,15S)-17-benzyl-14-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,9-tetraen-13-one?
(1R,11S,15S)-17-benzyl-14-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,9-tetraen-13-one has a molecular weight of 331.42 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,15S)-17-benzyl-14-oxa-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,9-tetraen-13-one is sourced from PubChem (CID 102575831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).