23-amino-17-fluoro-9-methyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile

C23H17FN6O — CID 166837448

IUPAC23-amino-17-fluoro-9-methyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile
SMILESCc1ccnc2c1Cn1cnc(C#N)c1-c1cnc(N)c(c1)OCc1cc(F)ccc1-2
InChIInChI=1S/C23H17FN6O/c1-13-4-5-27-21-17-3-2-16(24)6-15(17)11-31-20-7-14(9-28-23(20)26)22-19(8-25)29-12-30(22)10-18(13)21/h2-7,9,12H,10-11H2,1H3,(H2,26,28)
InChIKeyRSXBCOPPWNEFKH-UHFFFAOYSA-N
MW412.43 g/mol
LogP3.85
Rot. Bonds

About 23-amino-17-fluoro-9-methyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile

23-amino-17-fluoro-9-methyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile (PubChem CID 166837448) has the molecular formula C23H17FN6O and a molecular weight of 412.43 g/mol. Its IUPAC name is 23-amino-17-fluoro-9-methyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile.

Molecular Properties

Compound Name23-amino-17-fluoro-9-methyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile
PubChem CID166837448
Molecular FormulaC23H17FN6O
Molecular Weight412.43 g/mol
Exact Mass412.14
IUPAC Name23-amino-17-fluoro-9-methyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile
SMILESCc1ccnc2c1Cn1cnc(C#N)c1-c1cnc(N)c(c1)OCc1cc(F)ccc1-2
InChIInChI=1S/C23H17FN6O/c1-13-4-5-27-21-17-3-2-16(24)6-15(17)11-31-20-7-14(9-28-23(20)26)22-19(8-25)29-12-30(22)10-18(13)21/h2-7,9,12H,10-11H2,1H3,(H2,26,28)
InChIKeyRSXBCOPPWNEFKH-UHFFFAOYSA-N
XLogP3.85
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 23-amino-17-fluoro-9-methyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 23-amino-17-fluoro-9-methyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile?
The IUPAC name of 23-amino-17-fluoro-9-methyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile (CID 166837448) is 23-amino-17-fluoro-9-methyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile.
What is the SMILES notation for 23-amino-17-fluoro-9-methyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile?
The canonical SMILES for 23-amino-17-fluoro-9-methyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile is Cc1ccnc2c1Cn1cnc(C#N)c1-c1cnc(N)c(c1)OCc1cc(F)ccc1-2.
What is the InChIKey of 23-amino-17-fluoro-9-methyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile?
The InChIKey is RSXBCOPPWNEFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O/c1-13-4-5-27-21-17-3-2-16(24)6-15(17)11-31-20-7-14(9-28-23(20)26)22-19(8-25)29-12-30(22)10-18(13)21/h2-7,9,12H,10-11H2,1H3,(H2,26,28).
What are the key properties of 23-amino-17-fluoro-9-methyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile?
23-amino-17-fluoro-9-methyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile has a molecular weight of 412.43 g/mol, XLogP of 3.85, 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-9-methyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile is sourced from PubChem (CID 166837448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).