23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile

C24H19FN6O — CID 166836430

IUPAC23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
SMILESCC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)Cc2cccnc2-c2ccc(F)cc21
InChIInChI=1S/C24H19FN6O/c1-13-18-10-16(25)5-6-17(18)23-14(4-3-7-28-23)8-19-22(20(11-26)31(2)30-19)15-9-21(32-13)24(27)29-12-15/h3-7,9-10,12-13H,8H2,1-2H3,(H2,27,29)
InChIKeyAMANTTBPNJHOIS-UHFFFAOYSA-N
MW426.46 g/mol
LogP4.18
Rot. Bonds

About 23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile

23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile (PubChem CID 166836430) has the molecular formula C24H19FN6O and a molecular weight of 426.46 g/mol. Its IUPAC name is 23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile.

Molecular Properties

Compound Name23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
PubChem CID166836430
Molecular FormulaC24H19FN6O
Molecular Weight426.46 g/mol
Exact Mass426.16
IUPAC Name23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
SMILESCC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)Cc2cccnc2-c2ccc(F)cc21
InChIInChI=1S/C24H19FN6O/c1-13-18-10-16(25)5-6-17(18)23-14(4-3-7-28-23)8-19-22(20(11-26)31(2)30-19)15-9-21(32-13)24(27)29-12-15/h3-7,9-10,12-13H,8H2,1-2H3,(H2,27,29)
InChIKeyAMANTTBPNJHOIS-UHFFFAOYSA-N
XLogP4.18
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile?
The IUPAC name of 23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile (CID 166836430) is 23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile.
What is the SMILES notation for 23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile?
The canonical SMILES for 23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile is CC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)Cc2cccnc2-c2ccc(F)cc21.
What is the InChIKey of 23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile?
The InChIKey is AMANTTBPNJHOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O/c1-13-18-10-16(25)5-6-17(18)23-14(4-3-7-28-23)8-19-22(20(11-26)31(2)30-19)15-9-21(32-13)24(27)29-12-15/h3-7,9-10,12-13H,8H2,1-2H3,(H2,27,29).
What are the key properties of 23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile?
23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile has a molecular weight of 426.46 g/mol, XLogP of 4.18, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile is sourced from PubChem (CID 166836430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).