(12R)-4,12-dimethyl-7,13-dioxa-4,9,18,19,22-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one

C17H19N5O3 — CID 167524220

IUPAC(12R)-4,12-dimethyl-7,13-dioxa-4,9,18,19,22-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one
SMILESC[C@@H]1CCNC(=O)OCc2nc(cn2C)-c2n[nH]c3ccc(cc23)O1
InChIInChI=1S/C17H19N5O3/c1-10-5-6-18-17(23)24-9-15-19-14(8-22(15)2)16-12-7-11(25-10)3-4-13(12)20-21-16/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,18,23)(H,20,21)/t10-/m1/s1
InChIKeyMGXCGLFVEGVQAZ-SNVBAGLBSA-N
MW341.37 g/mol
LogP2.36
Rot. Bonds

About (12R)-4,12-dimethyl-7,13-dioxa-4,9,18,19,22-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one

(12R)-4,12-dimethyl-7,13-dioxa-4,9,18,19,22-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one (PubChem CID 167524220) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is (12R)-4,12-dimethyl-7,13-dioxa-4,9,18,19,22-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one.

Molecular Properties

Compound Name(12R)-4,12-dimethyl-7,13-dioxa-4,9,18,19,22-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one
PubChem CID167524220
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name(12R)-4,12-dimethyl-7,13-dioxa-4,9,18,19,22-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one
SMILESC[C@@H]1CCNC(=O)OCc2nc(cn2C)-c2n[nH]c3ccc(cc23)O1
InChIInChI=1S/C17H19N5O3/c1-10-5-6-18-17(23)24-9-15-19-14(8-22(15)2)16-12-7-11(25-10)3-4-13(12)20-21-16/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,18,23)(H,20,21)/t10-/m1/s1
InChIKeyMGXCGLFVEGVQAZ-SNVBAGLBSA-N
XLogP2.36
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (12R)-4,12-dimethyl-7,13-dioxa-4,9,18,19,22-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R)-4,12-dimethyl-7,13-dioxa-4,9,18,19,22-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one?
The IUPAC name of (12R)-4,12-dimethyl-7,13-dioxa-4,9,18,19,22-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one (CID 167524220) is (12R)-4,12-dimethyl-7,13-dioxa-4,9,18,19,22-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one.
What is the SMILES notation for (12R)-4,12-dimethyl-7,13-dioxa-4,9,18,19,22-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one?
The canonical SMILES for (12R)-4,12-dimethyl-7,13-dioxa-4,9,18,19,22-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one is C[C@@H]1CCNC(=O)OCc2nc(cn2C)-c2n[nH]c3ccc(cc23)O1.
What is the InChIKey of (12R)-4,12-dimethyl-7,13-dioxa-4,9,18,19,22-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one?
The InChIKey is MGXCGLFVEGVQAZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-10-5-6-18-17(23)24-9-15-19-14(8-22(15)2)16-12-7-11(25-10)3-4-13(12)20-21-16/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,18,23)(H,20,21)/t10-/m1/s1.
What are the key properties of (12R)-4,12-dimethyl-7,13-dioxa-4,9,18,19,22-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one?
(12R)-4,12-dimethyl-7,13-dioxa-4,9,18,19,22-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one has a molecular weight of 341.37 g/mol, XLogP of 2.36, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-4,12-dimethyl-7,13-dioxa-4,9,18,19,22-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2,5(22),14(21),15,17(20)-hexaen-8-one is sourced from PubChem (CID 167524220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).