(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

C18H17FN4O3 — CID 118256653

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
SMILESC[C@H]1Oc2cnc3[nH]cc(c3n2)C(=O)N(C)CCOc2ccc(F)cc21
InChIInChI=1S/C18H17FN4O3/c1-10-12-7-11(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/h3-4,7-10H,5-6H2,1-2H3,(H,20,21)/t10-/m1/s1
InChIKeyORPRMHAGCDRPGY-SNVBAGLBSA-N
MW356.36 g/mol
LogP2.70
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

(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 (PubChem CID 118256653) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 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.

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
PubChem CID118256653
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
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
SMILESC[C@H]1Oc2cnc3[nH]cc(c3n2)C(=O)N(C)CCOc2ccc(F)cc21
InChIInChI=1S/C18H17FN4O3/c1-10-12-7-11(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/h3-4,7-10H,5-6H2,1-2H3,(H,20,21)/t10-/m1/s1
InChIKeyORPRMHAGCDRPGY-SNVBAGLBSA-N
XLogP2.70
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 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?
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 (CID 118256653) 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.
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?
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 is 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?
The InChIKey is ORPRMHAGCDRPGY-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H17FN4O3/c1-10-12-7-11(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/h3-4,7-10H,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?
(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 has a molecular weight of 356.36 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 118256653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).