(3R,5E,8S,11S)-8-(3-chlorophenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione

C26H31ClN2O3 — CID 71759380

IUPAC(3R,5E,8S,11S)-8-(3-chlorophenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
SMILESCC(C)[C@H]1C(=O)N[C@H](c2cccc(Cl)c2)C/C=C/C[C@@H](C)Oc2ccccc2C(=O)N1C
InChIInChI=1S/C26H31ClN2O3/c1-17(2)24-25(30)28-22(19-11-9-12-20(27)16-19)14-7-5-10-18(3)32-23-15-8-6-13-21(23)26(31)29(24)4/h5-9,11-13,15-18,22,24H,10,14H2,1-4H3,(H,28,30)/b7-5+/t18-,22+,24+/m1/s1
InChIKeyWWYMTBAGGGOWPA-VMFVWQGRSA-N
MW455.00 g/mol
LogP5.41
Rot. Bonds2

About (3R,5E,8S,11S)-8-(3-chlorophenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione

(3R,5E,8S,11S)-8-(3-chlorophenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (PubChem CID 71759380) has the molecular formula C26H31ClN2O3 and a molecular weight of 455.00 g/mol. Its IUPAC name is (3R,5E,8S,11S)-8-(3-chlorophenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione.

Molecular Properties

Compound Name(3R,5E,8S,11S)-8-(3-chlorophenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
PubChem CID71759380
Molecular FormulaC26H31ClN2O3
Molecular Weight455.00 g/mol
Exact Mass454.20
IUPAC Name(3R,5E,8S,11S)-8-(3-chlorophenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
SMILESCC(C)[C@H]1C(=O)N[C@H](c2cccc(Cl)c2)C/C=C/C[C@@H](C)Oc2ccccc2C(=O)N1C
InChIInChI=1S/C26H31ClN2O3/c1-17(2)24-25(30)28-22(19-11-9-12-20(27)16-19)14-7-5-10-18(3)32-23-15-8-6-13-21(23)26(31)29(24)4/h5-9,11-13,15-18,22,24H,10,14H2,1-4H3,(H,28,30)/b7-5+/t18-,22+,24+/m1/s1
InChIKeyWWYMTBAGGGOWPA-VMFVWQGRSA-N
XLogP5.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,5E,8S,11S)-8-(3-chlorophenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5E,8S,11S)-8-(3-chlorophenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The IUPAC name of (3R,5E,8S,11S)-8-(3-chlorophenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (CID 71759380) is (3R,5E,8S,11S)-8-(3-chlorophenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione.
What is the SMILES notation for (3R,5E,8S,11S)-8-(3-chlorophenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The canonical SMILES for (3R,5E,8S,11S)-8-(3-chlorophenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione is CC(C)[C@H]1C(=O)N[C@H](c2cccc(Cl)c2)C/C=C/C[C@@H](C)Oc2ccccc2C(=O)N1C.
What is the InChIKey of (3R,5E,8S,11S)-8-(3-chlorophenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The InChIKey is WWYMTBAGGGOWPA-VMFVWQGRSA-N. The full InChI is InChI=1S/C26H31ClN2O3/c1-17(2)24-25(30)28-22(19-11-9-12-20(27)16-19)14-7-5-10-18(3)32-23-15-8-6-13-21(23)26(31)29(24)4/h5-9,11-13,15-18,22,24H,10,14H2,1-4H3,(H,28,30)/b7-5+/t18-,22+,24+/m1/s1.
What are the key properties of (3R,5E,8S,11S)-8-(3-chlorophenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
(3R,5E,8S,11S)-8-(3-chlorophenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione has a molecular weight of 455.00 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5E,8S,11S)-8-(3-chlorophenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione is sourced from PubChem (CID 71759380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).