(2S,7R)-14-chloro-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-9-one

C11H11ClN2O3 — CID 129271600

IUPAC(2S,7R)-14-chloro-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-9-one
SMILESO=C1Nc2ncc(Cl)cc2[C@@H]2CCOC[C@@H]2O1
InChIInChI=1S/C11H11ClN2O3/c12-6-3-8-7-1-2-16-5-9(7)17-11(15)14-10(8)13-4-6/h3-4,7,9H,1-2,5H2,(H,13,14,15)/t7-,9-/m0/s1
InChIKeyBXEGSLSTJBZZLW-CBAPKCEASA-N
MW254.67 g/mol
LogP2.17
Rot. Bonds

About (2S,7R)-14-chloro-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-9-one

(2S,7R)-14-chloro-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-9-one (PubChem CID 129271600) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is (2S,7R)-14-chloro-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-9-one.

Molecular Properties

Compound Name(2S,7R)-14-chloro-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-9-one
PubChem CID129271600
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name(2S,7R)-14-chloro-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-9-one
SMILESO=C1Nc2ncc(Cl)cc2[C@@H]2CCOC[C@@H]2O1
InChIInChI=1S/C11H11ClN2O3/c12-6-3-8-7-1-2-16-5-9(7)17-11(15)14-10(8)13-4-6/h3-4,7,9H,1-2,5H2,(H,13,14,15)/t7-,9-/m0/s1
InChIKeyBXEGSLSTJBZZLW-CBAPKCEASA-N
XLogP2.17
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,7R)-14-chloro-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-9-one?
The IUPAC name of (2S,7R)-14-chloro-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-9-one (CID 129271600) is (2S,7R)-14-chloro-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-9-one.
What is the SMILES notation for (2S,7R)-14-chloro-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-9-one?
The canonical SMILES for (2S,7R)-14-chloro-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-9-one is O=C1Nc2ncc(Cl)cc2[C@@H]2CCOC[C@@H]2O1.
What is the InChIKey of (2S,7R)-14-chloro-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-9-one?
The InChIKey is BXEGSLSTJBZZLW-CBAPKCEASA-N. The full InChI is InChI=1S/C11H11ClN2O3/c12-6-3-8-7-1-2-16-5-9(7)17-11(15)14-10(8)13-4-6/h3-4,7,9H,1-2,5H2,(H,13,14,15)/t7-,9-/m0/s1.
What are the key properties of (2S,7R)-14-chloro-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-9-one?
(2S,7R)-14-chloro-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-9-one has a molecular weight of 254.67 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-14-chloro-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-9-one is sourced from PubChem (CID 129271600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).