(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one

C36H34F2N8O6 — CID 157117889

IUPAC(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one
SMILESCC1Oc2cnc3[nH]cc(c3n2)C(=O)N(C)CCOc2ccc(F)cc21.C[C@H]1Oc2cnc3[nH]cc(c3n2)C(=O)N(C)CCOc2ccc(F)cc21
InChIInChI=1S/2C18H17FN4O3/c2*1-10-12-7-11(19)3-4-14(12)25-6-5-23(2)18(24)13-8-20-17-16(13)22-15(26-10)9-21-17/h2*3-4,7-10H,5-6H2,1-2H3,(H,20,21)/t10-;/m1./s1
InChIKeyAHPRMOWFXFBCSF-HNCPQSOCSA-N
MW712.71 g/mol
LogP5.40
Rot. Bonds

About (3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one

(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one (PubChem CID 157117889) has the molecular formula C36H34F2N8O6 and a molecular weight of 712.71 g/mol. Its IUPAC name is (3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one.

Molecular Properties

Compound Name(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one
PubChem CID157117889
Molecular FormulaC36H34F2N8O6
Molecular Weight712.71 g/mol
Exact Mass712.26
IUPAC Name(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one
SMILESCC1Oc2cnc3[nH]cc(c3n2)C(=O)N(C)CCOc2ccc(F)cc21.C[C@H]1Oc2cnc3[nH]cc(c3n2)C(=O)N(C)CCOc2ccc(F)cc21
InChIInChI=1S/2C18H17FN4O3/c2*1-10-12-7-11(19)3-4-14(12)25-6-5-23(2)18(24)13-8-20-17-16(13)22-15(26-10)9-21-17/h2*3-4,7-10H,5-6H2,1-2H3,(H,20,21)/t10-;/m1./s1
InChIKeyAHPRMOWFXFBCSF-HNCPQSOCSA-N
XLogP5.40
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.71
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one?
The IUPAC name of (3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one (CID 157117889) is (3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one.
What is the SMILES notation for (3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one?
The canonical SMILES for (3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one is CC1Oc2cnc3[nH]cc(c3n2)C(=O)N(C)CCOc2ccc(F)cc21.C[C@H]1Oc2cnc3[nH]cc(c3n2)C(=O)N(C)CCOc2ccc(F)cc21.
What is the InChIKey of (3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one?
The InChIKey is AHPRMOWFXFBCSF-HNCPQSOCSA-N. The full InChI is InChI=1S/2C18H17FN4O3/c2*1-10-12-7-11(19)3-4-14(12)25-6-5-23(2)18(24)13-8-20-17-16(13)22-15(26-10)9-21-17/h2*3-4,7-10H,5-6H2,1-2H3,(H,20,21)/t10-;/m1./s1.
What are the key properties of (3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one?
(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one has a molecular weight of 712.71 g/mol, XLogP of 5.40, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one is sourced from PubChem (CID 157117889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).