(3S,7R,17S)-12-fluoro-17-(hydroxymethyl)-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one

C21H21FN6O4 — CID 147157319

IUPAC(3S,7R,17S)-12-fluoro-17-(hydroxymethyl)-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one
SMILESO=C1NC[C@@H](CO)Oc2ncc(F)cc2CN2c3nc4c1cnn4cc3O[C@H]1CCC[C@H]12
InChIInChI=1S/C21H21FN6O4/c22-12-4-11-8-27-15-2-1-3-16(15)32-17-9-28-18(26-19(17)27)14(7-25-28)20(30)23-6-13(10-29)31-21(11)24-5-12/h4-5,7,9,13,15-16,29H,1-3,6,8,10H2,(H,23,30)/t13-,15+,16-/m0/s1
InChIKeyBVDQDZPIRHXEQD-IMJJTQAJSA-N
MW440.44 g/mol
LogP1.07
Rot. Bonds1

About (3S,7R,17S)-12-fluoro-17-(hydroxymethyl)-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one

(3S,7R,17S)-12-fluoro-17-(hydroxymethyl)-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one (PubChem CID 147157319) has the molecular formula C21H21FN6O4 and a molecular weight of 440.44 g/mol. Its IUPAC name is (3S,7R,17S)-12-fluoro-17-(hydroxymethyl)-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one.

Molecular Properties

Compound Name(3S,7R,17S)-12-fluoro-17-(hydroxymethyl)-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one
PubChem CID147157319
Molecular FormulaC21H21FN6O4
Molecular Weight440.44 g/mol
Exact Mass440.16
IUPAC Name(3S,7R,17S)-12-fluoro-17-(hydroxymethyl)-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one
SMILESO=C1NC[C@@H](CO)Oc2ncc(F)cc2CN2c3nc4c1cnn4cc3O[C@H]1CCC[C@H]12
InChIInChI=1S/C21H21FN6O4/c22-12-4-11-8-27-15-2-1-3-16(15)32-17-9-28-18(26-19(17)27)14(7-25-28)20(30)23-6-13(10-29)31-21(11)24-5-12/h4-5,7,9,13,15-16,29H,1-3,6,8,10H2,(H,23,30)/t13-,15+,16-/m0/s1
InChIKeyBVDQDZPIRHXEQD-IMJJTQAJSA-N
XLogP1.07
TPSA114.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,7R,17S)-12-fluoro-17-(hydroxymethyl)-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,17S)-12-fluoro-17-(hydroxymethyl)-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one?
The IUPAC name of (3S,7R,17S)-12-fluoro-17-(hydroxymethyl)-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one (CID 147157319) is (3S,7R,17S)-12-fluoro-17-(hydroxymethyl)-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one.
What is the SMILES notation for (3S,7R,17S)-12-fluoro-17-(hydroxymethyl)-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one?
The canonical SMILES for (3S,7R,17S)-12-fluoro-17-(hydroxymethyl)-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one is O=C1NC[C@@H](CO)Oc2ncc(F)cc2CN2c3nc4c1cnn4cc3O[C@H]1CCC[C@H]12.
What is the InChIKey of (3S,7R,17S)-12-fluoro-17-(hydroxymethyl)-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one?
The InChIKey is BVDQDZPIRHXEQD-IMJJTQAJSA-N. The full InChI is InChI=1S/C21H21FN6O4/c22-12-4-11-8-27-15-2-1-3-16(15)32-17-9-28-18(26-19(17)27)14(7-25-28)20(30)23-6-13(10-29)31-21(11)24-5-12/h4-5,7,9,13,15-16,29H,1-3,6,8,10H2,(H,23,30)/t13-,15+,16-/m0/s1.
What are the key properties of (3S,7R,17S)-12-fluoro-17-(hydroxymethyl)-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one?
(3S,7R,17S)-12-fluoro-17-(hydroxymethyl)-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one has a molecular weight of 440.44 g/mol, XLogP of 1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,17S)-12-fluoro-17-(hydroxymethyl)-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one is sourced from PubChem (CID 147157319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).