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

C21H22FN5O2 — CID 90644193

IUPAC(16R)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one
SMILESCc1nn(C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIInChI=1S/C21H22FN5O2/c1-11-19-13-7-18(20(23)24-9-13)29-12(2)16-8-14(22)5-6-15(16)21(28)26(3)10-17(19)27(4)25-11/h5-9,12H,10H2,1-4H3,(H2,23,24)/t12-/m1/s1
InChIKeyASQDMAQHZGURLM-GFCCVEGCSA-N
MW395.44 g/mol
LogP3.24
Rot. Bonds

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

(16R)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one (PubChem CID 90644193) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is (16R)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one.

Molecular Properties

Compound Name(16R)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one
PubChem CID90644193
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name(16R)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one
SMILESCc1nn(C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIInChI=1S/C21H22FN5O2/c1-11-19-13-7-18(20(23)24-9-13)29-12(2)16-8-14(22)5-6-15(16)21(28)26(3)10-17(19)27(4)25-11/h5-9,12H,10H2,1-4H3,(H2,23,24)/t12-/m1/s1
InChIKeyASQDMAQHZGURLM-GFCCVEGCSA-N
XLogP3.24
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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19-Amino-13-fluoro-3,5,8-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one
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(16R)-19-amino-13-fluoro-4,16-dimethyl-9,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
CID 90644196

Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one?
The IUPAC name of (16R)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one (CID 90644193) is (16R)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one.
What is the SMILES notation for (16R)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one?
The canonical SMILES for (16R)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one is Cc1nn(C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2.
What is the InChIKey of (16R)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one?
The InChIKey is ASQDMAQHZGURLM-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-11-19-13-7-18(20(23)24-9-13)29-12(2)16-8-14(22)5-6-15(16)21(28)26(3)10-17(19)27(4)25-11/h5-9,12H,10H2,1-4H3,(H2,23,24)/t12-/m1/s1.
What are the key properties of (16R)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one?
(16R)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one has a molecular weight of 395.44 g/mol, XLogP of 3.24, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one is sourced from PubChem (CID 90644193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).