(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

C28H30ClNO2 — CID 638848

IUPAC(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
SMILESO=C1[C@H]2CCCC[C@@H]2[C@]2(c3ccc(Cl)cc3)OC[C@H]3[C@@H]4C[C@@H](C[C@H]4c4ccccc4)[C@H]3N12
InChIInChI=1S/C28H30ClNO2/c29-20-12-10-19(11-13-20)28-25-9-5-4-8-21(25)27(31)30(28)26-18-14-22(17-6-2-1-3-7-17)23(15-18)24(26)16-32-28/h1-3,6-7,10-13,18,21-26H,4-5,8-9,14-16H2/t18-,21+,22+,23-,24+,25+,26-,28+/m1/s1
InChIKeyDNLUGVKQXSLWEW-ONTQNWBUSA-N
MW448.01 g/mol
LogP5.98
Rot. Bonds2

About (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

(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 (PubChem CID 638848) has the molecular formula C28H30ClNO2 and a molecular weight of 448.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID638848
Molecular FormulaC28H30ClNO2
Molecular Weight448.01 g/mol
Exact Mass447.20
IUPAC Name(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
SMILESO=C1[C@H]2CCCC[C@@H]2[C@]2(c3ccc(Cl)cc3)OC[C@H]3[C@@H]4C[C@@H](C[C@H]4c4ccccc4)[C@H]3N12
InChIInChI=1S/C28H30ClNO2/c29-20-12-10-19(11-13-20)28-25-9-5-4-8-21(25)27(31)30(28)26-18-14-22(17-6-2-1-3-7-17)23(15-18)24(26)16-32-28/h1-3,6-7,10-13,18,21-26H,4-5,8-9,14-16H2/t18-,21+,22+,23-,24+,25+,26-,28+/m1/s1
InChIKeyDNLUGVKQXSLWEW-ONTQNWBUSA-N
XLogP5.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(1R,4S,6S,9R)-6-(4-chlorophenyl)-4-methyl-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one
CID 21629750
(1S,2S,5S,7S,10R,11R)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one
CID 21629758
(1R,2S,5S,7S,10R,11S)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one
CID 21629760
Methylene-bridged Isoindolo[2,1-a][3,1]benzoxazinone
CID 21680541
Pentacyclic Methylene-bridged Isoindolo[2,1-a][3,1]benzoxazinone
CID 168306703
3a-(4-Chlorophenyl)-3,3a,5a,6,9,9a-hexahydro-5H-pyrrolo[1,2-a][3,1]benzoxazin-1(2H)-one
CID 606745
(1S,2R,6R,9S,10R,11R)-5,5-dichloro-6-(4-chlorophenyl)-11-phenyl-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridecan-4-one
CID 638849
(1S,6R,9S)-6-(4-chlorophenyl)-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one
CID 15329240
(1R,6R,9S)-6-(4-chlorophenyl)-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one
CID 15940085
(1S,2R,9S,10R,11R)-5,5-dichloro-6-(4-chlorophenyl)-11-phenyl-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridecan-4-one
CID 21572828
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@H]2CCCC[C@@H]2[C@]2(c3ccc(Cl)cc3)OC[C@H]3[C@@H]4C[C@@H](C[C@H]4c4ccccc4)[C@H]3N12.
What is the InChIKey of (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?
The InChIKey is DNLUGVKQXSLWEW-ONTQNWBUSA-N. The full InChI is InChI=1S/C28H30ClNO2/c29-20-12-10-19(11-13-20)28-25-9-5-4-8-21(25)27(31)30(28)26-18-14-22(17-6-2-1-3-7-17)23(15-18)24(26)16-32-28/h1-3,6-7,10-13,18,21-26H,4-5,8-9,14-16H2/t18-,21+,22+,23-,24+,25+,26-,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.01 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 638848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).