20-amino-14-fluoro-10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),3,11(16),12,14,19,21-octaene-3-carbonitrile

C19H16FN5O2 — CID 71732094

IUPAC20-amino-14-fluoro-10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),3,11(16),12,14,19,21-octaene-3-carbonitrile
SMILESN#Cc1n[nH]c2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1OCCC2
InChIInChI=1S/C19H16FN5O2/c20-13-3-4-16-12(6-13)10-27-17-7-11(9-23-19(17)22)18-14(2-1-5-26-16)24-25-15(18)8-21/h3-4,6-7,9H,1-2,5,10H2,(H2,22,23)(H,24,25)
InChIKeyIXNVIDNGIIKHPP-UHFFFAOYSA-N
MW365.37 g/mol
LogP2.97
Rot. Bonds

About 20-amino-14-fluoro-10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),3,11(16),12,14,19,21-octaene-3-carbonitrile

20-amino-14-fluoro-10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),3,11(16),12,14,19,21-octaene-3-carbonitrile (PubChem CID 71732094) has the molecular formula C19H16FN5O2 and a molecular weight of 365.37 g/mol. Its IUPAC name is 20-amino-14-fluoro-10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),3,11(16),12,14,19,21-octaene-3-carbonitrile.

Molecular Properties

Compound Name20-amino-14-fluoro-10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),3,11(16),12,14,19,21-octaene-3-carbonitrile
PubChem CID71732094
Molecular FormulaC19H16FN5O2
Molecular Weight365.37 g/mol
Exact Mass365.13
IUPAC Name20-amino-14-fluoro-10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),3,11(16),12,14,19,21-octaene-3-carbonitrile
SMILESN#Cc1n[nH]c2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1OCCC2
InChIInChI=1S/C19H16FN5O2/c20-13-3-4-16-12(6-13)10-27-17-7-11(9-23-19(17)22)18-14(2-1-5-26-16)24-25-15(18)8-21/h3-4,6-7,9H,1-2,5,10H2,(H2,22,23)(H,24,25)
InChIKeyIXNVIDNGIIKHPP-UHFFFAOYSA-N
XLogP2.97
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Analyze 20-amino-14-fluoro-10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),3,11(16),12,14,19,21-octaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-amino-14-fluoro-10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),3,11(16),12,14,19,21-octaene-3-carbonitrile?
The IUPAC name of 20-amino-14-fluoro-10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),3,11(16),12,14,19,21-octaene-3-carbonitrile (CID 71732094) is 20-amino-14-fluoro-10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),3,11(16),12,14,19,21-octaene-3-carbonitrile.
What is the SMILES notation for 20-amino-14-fluoro-10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),3,11(16),12,14,19,21-octaene-3-carbonitrile?
The canonical SMILES for 20-amino-14-fluoro-10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),3,11(16),12,14,19,21-octaene-3-carbonitrile is N#Cc1n[nH]c2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1OCCC2.
What is the InChIKey of 20-amino-14-fluoro-10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),3,11(16),12,14,19,21-octaene-3-carbonitrile?
The InChIKey is IXNVIDNGIIKHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O2/c20-13-3-4-16-12(6-13)10-27-17-7-11(9-23-19(17)22)18-14(2-1-5-26-16)24-25-15(18)8-21/h3-4,6-7,9H,1-2,5,10H2,(H2,22,23)(H,24,25).
What are the key properties of 20-amino-14-fluoro-10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),3,11(16),12,14,19,21-octaene-3-carbonitrile?
20-amino-14-fluoro-10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),3,11(16),12,14,19,21-octaene-3-carbonitrile has a molecular weight of 365.37 g/mol, XLogP of 2.97, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 20-amino-14-fluoro-10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),3,11(16),12,14,19,21-octaene-3-carbonitrile is sourced from PubChem (CID 71732094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).