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

C26H32N2O3 — CID 134829282

IUPAC(3S,5Z,8S,11R)-3,12-dimethyl-8-phenyl-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](c2ccccc2)C/C=C\C[C@H](C)Oc2ccccc2C(=O)N1C
InChIInChI=1S/C26H32N2O3/c1-18(2)24-25(29)27-22(20-13-6-5-7-14-20)16-10-8-12-19(3)31-23-17-11-9-15-21(23)26(30)28(24)4/h5-11,13-15,17-19,22,24H,12,16H2,1-4H3,(H,27,29)/b10-8-/t19-,22-,24+/m0/s1
InChIKeyVBTCZVOMCIVAGU-OWGHQKHVSA-N
MW420.55 g/mol
LogP4.76
Rot. Bonds2

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

(3S,5Z,8S,11R)-3,12-dimethyl-8-phenyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (PubChem CID 134829282) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is (3S,5Z,8S,11R)-3,12-dimethyl-8-phenyl-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(3S,5Z,8S,11R)-3,12-dimethyl-8-phenyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
PubChem CID134829282
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name(3S,5Z,8S,11R)-3,12-dimethyl-8-phenyl-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](c2ccccc2)C/C=C\C[C@H](C)Oc2ccccc2C(=O)N1C
InChIInChI=1S/C26H32N2O3/c1-18(2)24-25(29)27-22(20-13-6-5-7-14-20)16-10-8-12-19(3)31-23-17-11-9-15-21(23)26(30)28(24)4/h5-11,13-15,17-19,22,24H,12,16H2,1-4H3,(H,27,29)/b10-8-/t19-,22-,24+/m0/s1
InChIKeyVBTCZVOMCIVAGU-OWGHQKHVSA-N
XLogP4.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5Z,8S,11R)-3,12-dimethyl-8-phenyl-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 (3S,5Z,8S,11R)-3,12-dimethyl-8-phenyl-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 (3S,5Z,8S,11R)-3,12-dimethyl-8-phenyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (CID 134829282) is (3S,5Z,8S,11R)-3,12-dimethyl-8-phenyl-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 (3S,5Z,8S,11R)-3,12-dimethyl-8-phenyl-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 (3S,5Z,8S,11R)-3,12-dimethyl-8-phenyl-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](c2ccccc2)C/C=C\C[C@H](C)Oc2ccccc2C(=O)N1C.
What is the InChIKey of (3S,5Z,8S,11R)-3,12-dimethyl-8-phenyl-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 VBTCZVOMCIVAGU-OWGHQKHVSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-18(2)24-25(29)27-22(20-13-6-5-7-14-20)16-10-8-12-19(3)31-23-17-11-9-15-21(23)26(30)28(24)4/h5-11,13-15,17-19,22,24H,12,16H2,1-4H3,(H,27,29)/b10-8-/t19-,22-,24+/m0/s1.
What are the key properties of (3S,5Z,8S,11R)-3,12-dimethyl-8-phenyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
(3S,5Z,8S,11R)-3,12-dimethyl-8-phenyl-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 420.55 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5Z,8S,11R)-3,12-dimethyl-8-phenyl-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 134829282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).