(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile

C19H16FN7O3 — CID 118003098

IUPAC(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
SMILESC[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)ON(C)C(=O)c2ccc(F)cc21
InChIInChI=1S/C19H16FN7O3/c1-9-12-6-10(20)4-5-11(12)19(28)27(3)30-17-15(14(7-21)26(2)25-17)13-8-23-16(22)18(24-13)29-9/h4-6,8-9H,1-3H3,(H2,22,23)/t9-/m1/s1
InChIKeyPVMUDQIZOVTTBV-SECBINFHSA-N
MW409.38 g/mol
LogP1.99
Rot. Bonds

About (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile

(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile (PubChem CID 118003098) has the molecular formula C19H16FN7O3 and a molecular weight of 409.38 g/mol. Its IUPAC name is (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile.

Molecular Properties

Compound Name(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
PubChem CID118003098
Molecular FormulaC19H16FN7O3
Molecular Weight409.38 g/mol
Exact Mass409.13
IUPAC Name(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
SMILESC[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)ON(C)C(=O)c2ccc(F)cc21
InChIInChI=1S/C19H16FN7O3/c1-9-12-6-10(20)4-5-11(12)19(28)27(3)30-17-15(14(7-21)26(2)25-17)13-8-23-16(22)18(24-13)29-9/h4-6,8-9H,1-3H3,(H2,22,23)/t9-/m1/s1
InChIKeyPVMUDQIZOVTTBV-SECBINFHSA-N
XLogP1.99
TPSA132.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?
The IUPAC name of (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile (CID 118003098) is (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile.
What is the SMILES notation for (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?
The canonical SMILES for (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile is C[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)ON(C)C(=O)c2ccc(F)cc21.
What is the InChIKey of (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?
The InChIKey is PVMUDQIZOVTTBV-SECBINFHSA-N. The full InChI is InChI=1S/C19H16FN7O3/c1-9-12-6-10(20)4-5-11(12)19(28)27(3)30-17-15(14(7-21)26(2)25-17)13-8-23-16(22)18(24-13)29-9/h4-6,8-9H,1-3H3,(H2,22,23)/t9-/m1/s1.
What are the key properties of (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?
(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile has a molecular weight of 409.38 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile is sourced from PubChem (CID 118003098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).