(3S,7R,17S)-12-fluoro-17-methyl-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

C21H21FN6O3 — CID 146662764

IUPAC(3S,7R,17S)-12-fluoro-17-methyl-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
SMILESC[C@H]1CNC(=O)c2cnn3cc4c(nc23)N(Cc2cc(F)cnc2O1)[C@@H]1CCC[C@@H]1O4
InChIInChI=1S/C21H21FN6O3/c1-11-6-23-20(29)14-8-25-28-10-17-19(26-18(14)28)27(15-3-2-4-16(15)31-17)9-12-5-13(22)7-24-21(12)30-11/h5,7-8,10-11,15-16H,2-4,6,9H2,1H3,(H,23,29)/t11-,15+,16-/m0/s1
InChIKeyBYYQDEOVMILBQT-XZJROXQQSA-N
MW424.44 g/mol
LogP2.09
Rot. Bonds

About (3S,7R,17S)-12-fluoro-17-methyl-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-methyl-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 146662764) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is (3S,7R,17S)-12-fluoro-17-methyl-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-methyl-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 CID146662764
Molecular FormulaC21H21FN6O3
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Name(3S,7R,17S)-12-fluoro-17-methyl-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
SMILESC[C@H]1CNC(=O)c2cnn3cc4c(nc23)N(Cc2cc(F)cnc2O1)[C@@H]1CCC[C@@H]1O4
InChIInChI=1S/C21H21FN6O3/c1-11-6-23-20(29)14-8-25-28-10-17-19(26-18(14)28)27(15-3-2-4-16(15)31-17)9-12-5-13(22)7-24-21(12)30-11/h5,7-8,10-11,15-16H,2-4,6,9H2,1H3,(H,23,29)/t11-,15+,16-/m0/s1
InChIKeyBYYQDEOVMILBQT-XZJROXQQSA-N
XLogP2.09
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,7R,17S)-12-fluoro-17-methyl-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-methyl-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-methyl-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 146662764) is (3S,7R,17S)-12-fluoro-17-methyl-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-methyl-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-methyl-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 C[C@H]1CNC(=O)c2cnn3cc4c(nc23)N(Cc2cc(F)cnc2O1)[C@@H]1CCC[C@@H]1O4.
What is the InChIKey of (3S,7R,17S)-12-fluoro-17-methyl-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 BYYQDEOVMILBQT-XZJROXQQSA-N. The full InChI is InChI=1S/C21H21FN6O3/c1-11-6-23-20(29)14-8-25-28-10-17-19(26-18(14)28)27(15-3-2-4-16(15)31-17)9-12-5-13(22)7-24-21(12)30-11/h5,7-8,10-11,15-16H,2-4,6,9H2,1H3,(H,23,29)/t11-,15+,16-/m0/s1.
What are the key properties of (3S,7R,17S)-12-fluoro-17-methyl-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-methyl-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 424.44 g/mol, XLogP of 2.09, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,17S)-12-fluoro-17-methyl-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 146662764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).