(7R,19S)-13-fluoro-7,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene

C21H23FN6O2 — CID 159704421

IUPAC(7R,19S)-13-fluoro-7,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene
SMILESC=C1N[C@H](C)COc2ncc(F)cc2CN2C[C@H](C)COc3cn4ncc1c4nc32
InChIInChI=1S/C21H23FN6O2/c1-12-7-27-8-15-4-16(22)5-23-21(15)30-11-13(2)25-14(3)17-6-24-28-9-18(29-10-12)20(27)26-19(17)28/h4-6,9,12-13,25H,3,7-8,10-11H2,1-2H3/t12-,13+/m0/s1
InChIKeyDNOFRLUHYLLSMM-QWHCGFSZSA-N
MW410.45 g/mol
LogP2.64
Rot. Bonds

About (7R,19S)-13-fluoro-7,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene

(7R,19S)-13-fluoro-7,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene (PubChem CID 159704421) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is (7R,19S)-13-fluoro-7,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene.

Molecular Properties

Compound Name(7R,19S)-13-fluoro-7,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene
PubChem CID159704421
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name(7R,19S)-13-fluoro-7,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene
SMILESC=C1N[C@H](C)COc2ncc(F)cc2CN2C[C@H](C)COc3cn4ncc1c4nc32
InChIInChI=1S/C21H23FN6O2/c1-12-7-27-8-15-4-16(22)5-23-21(15)30-11-13(2)25-14(3)17-6-24-28-9-18(29-10-12)20(27)26-19(17)28/h4-6,9,12-13,25H,3,7-8,10-11H2,1-2H3/t12-,13+/m0/s1
InChIKeyDNOFRLUHYLLSMM-QWHCGFSZSA-N
XLogP2.64
TPSA76.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7R,19S)-13-fluoro-7,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,19S)-13-fluoro-7,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene?
The IUPAC name of (7R,19S)-13-fluoro-7,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene (CID 159704421) is (7R,19S)-13-fluoro-7,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene.
What is the SMILES notation for (7R,19S)-13-fluoro-7,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene?
The canonical SMILES for (7R,19S)-13-fluoro-7,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene is C=C1N[C@H](C)COc2ncc(F)cc2CN2C[C@H](C)COc3cn4ncc1c4nc32.
What is the InChIKey of (7R,19S)-13-fluoro-7,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene?
The InChIKey is DNOFRLUHYLLSMM-QWHCGFSZSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-12-7-27-8-15-4-16(22)5-23-21(15)30-11-13(2)25-14(3)17-6-24-28-9-18(29-10-12)20(27)26-19(17)28/h4-6,9,12-13,25H,3,7-8,10-11H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (7R,19S)-13-fluoro-7,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene?
(7R,19S)-13-fluoro-7,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene has a molecular weight of 410.45 g/mol, XLogP of 2.64, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,19S)-13-fluoro-7,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene is sourced from PubChem (CID 159704421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).