(16R)-19-amino-13-fluoro-16-methyl-9-oxo-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile

C20H15FN4O3 — CID 90079108

IUPAC(16R)-19-amino-13-fluoro-16-methyl-9-oxo-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(C#N)noc2CCC(=O)c2ccc(F)cc21
InChIInChI=1S/C20H15FN4O3/c1-10-14-7-12(21)2-3-13(14)16(26)4-5-17-19(15(8-22)25-28-17)11-6-18(27-10)20(23)24-9-11/h2-3,6-7,9-10H,4-5H2,1H3,(H2,23,24)/t10-/m1/s1
InChIKeyVYPGDCGVXTWXTD-SNVBAGLBSA-N
MW378.36 g/mol
LogP3.60
Rot. Bonds

About (16R)-19-amino-13-fluoro-16-methyl-9-oxo-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile

(16R)-19-amino-13-fluoro-16-methyl-9-oxo-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile (PubChem CID 90079108) has the molecular formula C20H15FN4O3 and a molecular weight of 378.36 g/mol. Its IUPAC name is (16R)-19-amino-13-fluoro-16-methyl-9-oxo-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile.

Molecular Properties

Compound Name(16R)-19-amino-13-fluoro-16-methyl-9-oxo-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile
PubChem CID90079108
Molecular FormulaC20H15FN4O3
Molecular Weight378.36 g/mol
Exact Mass378.11
IUPAC Name(16R)-19-amino-13-fluoro-16-methyl-9-oxo-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(C#N)noc2CCC(=O)c2ccc(F)cc21
InChIInChI=1S/C20H15FN4O3/c1-10-14-7-12(21)2-3-13(14)16(26)4-5-17-19(15(8-22)25-28-17)11-6-18(27-10)20(23)24-9-11/h2-3,6-7,9-10H,4-5H2,1H3,(H2,23,24)/t10-/m1/s1
InChIKeyVYPGDCGVXTWXTD-SNVBAGLBSA-N
XLogP3.60
TPSA115.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (16R)-19-amino-13-fluoro-16-methyl-9-oxo-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-13-fluoro-16-methyl-9-oxo-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile?
The IUPAC name of (16R)-19-amino-13-fluoro-16-methyl-9-oxo-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile (CID 90079108) is (16R)-19-amino-13-fluoro-16-methyl-9-oxo-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile.
What is the SMILES notation for (16R)-19-amino-13-fluoro-16-methyl-9-oxo-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile?
The canonical SMILES for (16R)-19-amino-13-fluoro-16-methyl-9-oxo-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile is C[C@H]1Oc2cc(cnc2N)-c2c(C#N)noc2CCC(=O)c2ccc(F)cc21.
What is the InChIKey of (16R)-19-amino-13-fluoro-16-methyl-9-oxo-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile?
The InChIKey is VYPGDCGVXTWXTD-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H15FN4O3/c1-10-14-7-12(21)2-3-13(14)16(26)4-5-17-19(15(8-22)25-28-17)11-6-18(27-10)20(23)24-9-11/h2-3,6-7,9-10H,4-5H2,1H3,(H2,23,24)/t10-/m1/s1.
What are the key properties of (16R)-19-amino-13-fluoro-16-methyl-9-oxo-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile?
(16R)-19-amino-13-fluoro-16-methyl-9-oxo-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile has a molecular weight of 378.36 g/mol, XLogP of 3.60, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-13-fluoro-16-methyl-9-oxo-5,17-dioxa-4,20-diazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile is sourced from PubChem (CID 90079108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).