(16S)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one

C20H21FN6O2 — CID 90644200

IUPAC(16S)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one
SMILESCc1nn(C)c2c1-c1cnc(N)c(n1)O[C@@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIInChI=1S/C20H21FN6O2/c1-10-17-15-8-23-18(22)19(24-15)29-11(2)14-7-12(21)5-6-13(14)20(28)26(3)9-16(17)27(4)25-10/h5-8,11H,9H2,1-4H3,(H2,22,23)/t11-/m0/s1
InChIKeyBOSKQVUEUWJLFT-NSHDSACASA-N
MW396.43 g/mol
LogP2.63
Rot. Bonds

About (16S)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one

(16S)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one (PubChem CID 90644200) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is (16S)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one.

Molecular Properties

Compound Name(16S)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one
PubChem CID90644200
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name(16S)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one
SMILESCc1nn(C)c2c1-c1cnc(N)c(n1)O[C@@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIInChI=1S/C20H21FN6O2/c1-10-17-15-8-23-18(22)19(24-15)29-11(2)14-7-12(21)5-6-13(14)20(28)26(3)9-16(17)27(4)25-10/h5-8,11H,9H2,1-4H3,(H2,22,23)/t11-/m0/s1
InChIKeyBOSKQVUEUWJLFT-NSHDSACASA-N
XLogP2.63
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (16S)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one?
The IUPAC name of (16S)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one (CID 90644200) is (16S)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one.
What is the SMILES notation for (16S)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one?
The canonical SMILES for (16S)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one is Cc1nn(C)c2c1-c1cnc(N)c(n1)O[C@@H](C)c1cc(F)ccc1C(=O)N(C)C2.
What is the InChIKey of (16S)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one?
The InChIKey is BOSKQVUEUWJLFT-NSHDSACASA-N. The full InChI is InChI=1S/C20H21FN6O2/c1-10-17-15-8-23-18(22)19(24-15)29-11(2)14-7-12(21)5-6-13(14)20(28)26(3)9-16(17)27(4)25-10/h5-8,11H,9H2,1-4H3,(H2,22,23)/t11-/m0/s1.
What are the key properties of (16S)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one?
(16S)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one has a molecular weight of 396.43 g/mol, XLogP of 2.63, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-9-one is sourced from PubChem (CID 90644200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).