(2S,11R)-5,7-dimethyl-9,13-dioxa-5,7-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),15,17,19,21-hexaene-4,6-dione

C20H18N2O4 — CID 6610399

IUPAC(2S,11R)-5,7-dimethyl-9,13-dioxa-5,7-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),15,17,19,21-hexaene-4,6-dione
SMILESCn1c2c(c(=O)n(C)c1=O)[C@@H]1c3c(ccc4ccccc34)OC[C@@H]1CO2
InChIInChI=1S/C20H18N2O4/c1-21-18(23)17-15-12(10-26-19(17)22(2)20(21)24)9-25-14-8-7-11-5-3-4-6-13(11)16(14)15/h3-8,12,15H,9-10H2,1-2H3/t12-,15+/m1/s1
InChIKeyBVABHBZKKZEGCF-DOMZBBRYSA-N
MW350.37 g/mol
LogP1.77
Rot. Bonds

About (2S,11R)-5,7-dimethyl-9,13-dioxa-5,7-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),15,17,19,21-hexaene-4,6-dione

(2S,11R)-5,7-dimethyl-9,13-dioxa-5,7-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),15,17,19,21-hexaene-4,6-dione (PubChem CID 6610399) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is (2S,11R)-5,7-dimethyl-9,13-dioxa-5,7-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),15,17,19,21-hexaene-4,6-dione.

Molecular Properties

Compound Name(2S,11R)-5,7-dimethyl-9,13-dioxa-5,7-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),15,17,19,21-hexaene-4,6-dione
PubChem CID6610399
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name(2S,11R)-5,7-dimethyl-9,13-dioxa-5,7-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),15,17,19,21-hexaene-4,6-dione
SMILESCn1c2c(c(=O)n(C)c1=O)[C@@H]1c3c(ccc4ccccc34)OC[C@@H]1CO2
InChIInChI=1S/C20H18N2O4/c1-21-18(23)17-15-12(10-26-19(17)22(2)20(21)24)9-25-14-8-7-11-5-3-4-6-13(11)16(14)15/h3-8,12,15H,9-10H2,1-2H3/t12-,15+/m1/s1
InChIKeyBVABHBZKKZEGCF-DOMZBBRYSA-N
XLogP1.77
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,11R)-5,7-dimethyl-9,13-dioxa-5,7-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),15,17,19,21-hexaene-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,11R)-5,7-dimethyl-9,13-dioxa-5,7-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),15,17,19,21-hexaene-4,6-dione?
The IUPAC name of (2S,11R)-5,7-dimethyl-9,13-dioxa-5,7-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),15,17,19,21-hexaene-4,6-dione (CID 6610399) is (2S,11R)-5,7-dimethyl-9,13-dioxa-5,7-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),15,17,19,21-hexaene-4,6-dione.
What is the SMILES notation for (2S,11R)-5,7-dimethyl-9,13-dioxa-5,7-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),15,17,19,21-hexaene-4,6-dione?
The canonical SMILES for (2S,11R)-5,7-dimethyl-9,13-dioxa-5,7-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),15,17,19,21-hexaene-4,6-dione is Cn1c2c(c(=O)n(C)c1=O)[C@@H]1c3c(ccc4ccccc34)OC[C@@H]1CO2.
What is the InChIKey of (2S,11R)-5,7-dimethyl-9,13-dioxa-5,7-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),15,17,19,21-hexaene-4,6-dione?
The InChIKey is BVABHBZKKZEGCF-DOMZBBRYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-21-18(23)17-15-12(10-26-19(17)22(2)20(21)24)9-25-14-8-7-11-5-3-4-6-13(11)16(14)15/h3-8,12,15H,9-10H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of (2S,11R)-5,7-dimethyl-9,13-dioxa-5,7-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),15,17,19,21-hexaene-4,6-dione?
(2S,11R)-5,7-dimethyl-9,13-dioxa-5,7-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),15,17,19,21-hexaene-4,6-dione has a molecular weight of 350.37 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11R)-5,7-dimethyl-9,13-dioxa-5,7-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),15,17,19,21-hexaene-4,6-dione is sourced from PubChem (CID 6610399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).