(3S,7R,18S)-12-fluoro-18-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one

C22H23FN6O3 — CID 146662773

IUPAC(3S,7R,18S)-12-fluoro-18-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one
SMILESC[C@H]1CNC(=O)c2cnn3cc4c(nc23)N(Cc2cc(F)cnc2OC1)[C@@H]1CCC[C@@H]1O4
InChIInChI=1S/C22H23FN6O3/c1-12-6-24-21(30)15-8-26-29-10-18-20(27-19(15)29)28(16-3-2-4-17(16)32-18)9-13-5-14(23)7-25-22(13)31-11-12/h5,7-8,10,12,16-17H,2-4,6,9,11H2,1H3,(H,24,30)/t12-,16+,17-/m0/s1
InChIKeyJNOSRRKXROLNOK-VUCTXSBTSA-N
MW438.46 g/mol
LogP2.34
Rot. Bonds

About (3S,7R,18S)-12-fluoro-18-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one

(3S,7R,18S)-12-fluoro-18-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one (PubChem CID 146662773) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is (3S,7R,18S)-12-fluoro-18-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one.

Molecular Properties

Compound Name(3S,7R,18S)-12-fluoro-18-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one
PubChem CID146662773
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Name(3S,7R,18S)-12-fluoro-18-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one
SMILESC[C@H]1CNC(=O)c2cnn3cc4c(nc23)N(Cc2cc(F)cnc2OC1)[C@@H]1CCC[C@@H]1O4
InChIInChI=1S/C22H23FN6O3/c1-12-6-24-21(30)15-8-26-29-10-18-20(27-19(15)29)28(16-3-2-4-17(16)32-18)9-13-5-14(23)7-25-22(13)31-11-12/h5,7-8,10,12,16-17H,2-4,6,9,11H2,1H3,(H,24,30)/t12-,16+,17-/m0/s1
InChIKeyJNOSRRKXROLNOK-VUCTXSBTSA-N
XLogP2.34
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,7R,18S)-12-fluoro-18-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,18S)-12-fluoro-18-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one?
The IUPAC name of (3S,7R,18S)-12-fluoro-18-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one (CID 146662773) is (3S,7R,18S)-12-fluoro-18-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one.
What is the SMILES notation for (3S,7R,18S)-12-fluoro-18-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one?
The canonical SMILES for (3S,7R,18S)-12-fluoro-18-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one is C[C@H]1CNC(=O)c2cnn3cc4c(nc23)N(Cc2cc(F)cnc2OC1)[C@@H]1CCC[C@@H]1O4.
What is the InChIKey of (3S,7R,18S)-12-fluoro-18-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one?
The InChIKey is JNOSRRKXROLNOK-VUCTXSBTSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-12-6-24-21(30)15-8-26-29-10-18-20(27-19(15)29)28(16-3-2-4-17(16)32-18)9-13-5-14(23)7-25-22(13)31-11-12/h5,7-8,10,12,16-17H,2-4,6,9,11H2,1H3,(H,24,30)/t12-,16+,17-/m0/s1.
What are the key properties of (3S,7R,18S)-12-fluoro-18-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one?
(3S,7R,18S)-12-fluoro-18-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one has a molecular weight of 438.46 g/mol, XLogP of 2.34, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,18S)-12-fluoro-18-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one is sourced from PubChem (CID 146662773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).