(16R)-19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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

C20H21FN6O3 — CID 90644201

IUPAC(16R)-19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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
SMILESCOc1nn(C)c2c1-c1cnc(N)c(n1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIInChI=1S/C20H21FN6O3/c1-10-13-7-11(21)5-6-12(13)20(28)26(2)9-15-16(18(29-4)25-27(15)3)14-8-23-17(22)19(24-14)30-10/h5-8,10H,9H2,1-4H3,(H2,22,23)/t10-/m1/s1
InChIKeyONGPJRHQODCQNJ-SNVBAGLBSA-N
MW412.43 g/mol
LogP2.33
Rot. Bonds1

About (16R)-19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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

(16R)-19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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 90644201) has the molecular formula C20H21FN6O3 and a molecular weight of 412.43 g/mol. Its IUPAC name is (16R)-19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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(16R)-19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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 CID90644201
Molecular FormulaC20H21FN6O3
Molecular Weight412.43 g/mol
Exact Mass412.17
IUPAC Name(16R)-19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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
SMILESCOc1nn(C)c2c1-c1cnc(N)c(n1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIInChI=1S/C20H21FN6O3/c1-10-13-7-11(21)5-6-12(13)20(28)26(2)9-15-16(18(29-4)25-27(15)3)14-8-23-17(22)19(24-14)30-10/h5-8,10H,9H2,1-4H3,(H2,22,23)/t10-/m1/s1
InChIKeyONGPJRHQODCQNJ-SNVBAGLBSA-N
XLogP2.33
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (16R)-19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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 (16R)-19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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 90644201) is (16R)-19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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 (16R)-19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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 (16R)-19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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 COc1nn(C)c2c1-c1cnc(N)c(n1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2.
What is the InChIKey of (16R)-19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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 ONGPJRHQODCQNJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H21FN6O3/c1-10-13-7-11(21)5-6-12(13)20(28)26(2)9-15-16(18(29-4)25-27(15)3)14-8-23-17(22)19(24-14)30-10/h5-8,10H,9H2,1-4H3,(H2,22,23)/t10-/m1/s1.
What are the key properties of (16R)-19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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?
(16R)-19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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 412.43 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-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 90644201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).