(8S,18R)-12-fluoro-8,18-dimethyl-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one

C20H20FN5O3 — CID 163196393

IUPAC(8S,18R)-12-fluoro-8,18-dimethyl-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one
SMILESC[C@@H]1COc2cn3ncc4c3nc2N1Cc1ccc(F)cc1O[C@@H](C)CNC4=O
InChIInChI=1S/C20H20FN5O3/c1-11-10-28-17-9-26-18-15(7-23-26)20(27)22-6-12(2)29-16-5-14(21)4-3-13(16)8-25(11)19(17)24-18/h3-5,7,9,11-12H,6,8,10H2,1-2H3,(H,22,27)/t11-,12+/m1/s1
InChIKeyRZRSOLZCLWVUTL-NEPJUHHUSA-N
MW397.41 g/mol
LogP2.17
Rot. Bonds

About (8S,18R)-12-fluoro-8,18-dimethyl-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one

(8S,18R)-12-fluoro-8,18-dimethyl-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one (PubChem CID 163196393) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is (8S,18R)-12-fluoro-8,18-dimethyl-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one.

Molecular Properties

Compound Name(8S,18R)-12-fluoro-8,18-dimethyl-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one
PubChem CID163196393
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name(8S,18R)-12-fluoro-8,18-dimethyl-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one
SMILESC[C@@H]1COc2cn3ncc4c3nc2N1Cc1ccc(F)cc1O[C@@H](C)CNC4=O
InChIInChI=1S/C20H20FN5O3/c1-11-10-28-17-9-26-18-15(7-23-26)20(27)22-6-12(2)29-16-5-14(21)4-3-13(16)8-25(11)19(17)24-18/h3-5,7,9,11-12H,6,8,10H2,1-2H3,(H,22,27)/t11-,12+/m1/s1
InChIKeyRZRSOLZCLWVUTL-NEPJUHHUSA-N
XLogP2.17
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8S,18R)-12-fluoro-8,18-dimethyl-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,18R)-12-fluoro-8,18-dimethyl-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one?
The IUPAC name of (8S,18R)-12-fluoro-8,18-dimethyl-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one (CID 163196393) is (8S,18R)-12-fluoro-8,18-dimethyl-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one.
What is the SMILES notation for (8S,18R)-12-fluoro-8,18-dimethyl-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one?
The canonical SMILES for (8S,18R)-12-fluoro-8,18-dimethyl-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one is C[C@@H]1COc2cn3ncc4c3nc2N1Cc1ccc(F)cc1O[C@@H](C)CNC4=O.
What is the InChIKey of (8S,18R)-12-fluoro-8,18-dimethyl-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one?
The InChIKey is RZRSOLZCLWVUTL-NEPJUHHUSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-11-10-28-17-9-26-18-15(7-23-26)20(27)22-6-12(2)29-16-5-14(21)4-3-13(16)8-25(11)19(17)24-18/h3-5,7,9,11-12H,6,8,10H2,1-2H3,(H,22,27)/t11-,12+/m1/s1.
What are the key properties of (8S,18R)-12-fluoro-8,18-dimethyl-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one?
(8S,18R)-12-fluoro-8,18-dimethyl-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one has a molecular weight of 397.41 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,18R)-12-fluoro-8,18-dimethyl-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one is sourced from PubChem (CID 163196393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).