20-amino-14-fluoro-10-(1-hydroxyethylimino)-9,17-dimethyl-5-propan-2-yl-18-oxa-6,9,21,23-tetrazatetracyclo[17.3.1.02,7.011,16]tricosa-1(22),2,6,11(16),12,14,19(23),20-octaene-3-carbonitrile

C26H30FN7O2 — CID 123876667

IUPAC20-amino-14-fluoro-10-(1-hydroxyethylimino)-9,17-dimethyl-5-propan-2-yl-18-oxa-6,9,21,23-tetrazatetracyclo[17.3.1.02,7.011,16]tricosa-1(22),2,6,11(16),12,14,19(23),20-octaene-3-carbonitrile
SMILESCC(O)N=C1c2ccc(F)cc2C(C)Oc2nc(cnc2N)C2=C(C#N)CC(C(C)C)N=C2CN1C
InChIInChI=1S/C26H30FN7O2/c1-13(2)20-8-16(10-28)23-21-11-30-24(29)26(33-21)36-14(3)19-9-17(27)6-7-18(19)25(31-15(4)35)34(5)12-22(23)32-20/h6-7,9,11,13-15,20,35H,8,12H2,1-5H3,(H2,29,30)
InChIKeyBACFPNSDPJWJQY-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.51
Rot. Bonds2

About 20-amino-14-fluoro-10-(1-hydroxyethylimino)-9,17-dimethyl-5-propan-2-yl-18-oxa-6,9,21,23-tetrazatetracyclo[17.3.1.02,7.011,16]tricosa-1(22),2,6,11(16),12,14,19(23),20-octaene-3-carbonitrile

20-amino-14-fluoro-10-(1-hydroxyethylimino)-9,17-dimethyl-5-propan-2-yl-18-oxa-6,9,21,23-tetrazatetracyclo[17.3.1.02,7.011,16]tricosa-1(22),2,6,11(16),12,14,19(23),20-octaene-3-carbonitrile (PubChem CID 123876667) has the molecular formula C26H30FN7O2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 20-amino-14-fluoro-10-(1-hydroxyethylimino)-9,17-dimethyl-5-propan-2-yl-18-oxa-6,9,21,23-tetrazatetracyclo[17.3.1.02,7.011,16]tricosa-1(22),2,6,11(16),12,14,19(23),20-octaene-3-carbonitrile.

Molecular Properties

Compound Name20-amino-14-fluoro-10-(1-hydroxyethylimino)-9,17-dimethyl-5-propan-2-yl-18-oxa-6,9,21,23-tetrazatetracyclo[17.3.1.02,7.011,16]tricosa-1(22),2,6,11(16),12,14,19(23),20-octaene-3-carbonitrile
PubChem CID123876667
Molecular FormulaC26H30FN7O2
Molecular Weight491.57 g/mol
Exact Mass491.24
IUPAC Name20-amino-14-fluoro-10-(1-hydroxyethylimino)-9,17-dimethyl-5-propan-2-yl-18-oxa-6,9,21,23-tetrazatetracyclo[17.3.1.02,7.011,16]tricosa-1(22),2,6,11(16),12,14,19(23),20-octaene-3-carbonitrile
SMILESCC(O)N=C1c2ccc(F)cc2C(C)Oc2nc(cnc2N)C2=C(C#N)CC(C(C)C)N=C2CN1C
InChIInChI=1S/C26H30FN7O2/c1-13(2)20-8-16(10-28)23-21-11-30-24(29)26(33-21)36-14(3)19-9-17(27)6-7-18(19)25(31-15(4)35)34(5)12-22(23)32-20/h6-7,9,11,13-15,20,35H,8,12H2,1-5H3,(H2,29,30)
InChIKeyBACFPNSDPJWJQY-UHFFFAOYSA-N
XLogP3.51
TPSA133.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 20-amino-14-fluoro-10-(1-hydroxyethylimino)-9,17-dimethyl-5-propan-2-yl-18-oxa-6,9,21,23-tetrazatetracyclo[17.3.1.02,7.011,16]tricosa-1(22),2,6,11(16),12,14,19(23),20-octaene-3-carbonitrile?
The IUPAC name of 20-amino-14-fluoro-10-(1-hydroxyethylimino)-9,17-dimethyl-5-propan-2-yl-18-oxa-6,9,21,23-tetrazatetracyclo[17.3.1.02,7.011,16]tricosa-1(22),2,6,11(16),12,14,19(23),20-octaene-3-carbonitrile (CID 123876667) is 20-amino-14-fluoro-10-(1-hydroxyethylimino)-9,17-dimethyl-5-propan-2-yl-18-oxa-6,9,21,23-tetrazatetracyclo[17.3.1.02,7.011,16]tricosa-1(22),2,6,11(16),12,14,19(23),20-octaene-3-carbonitrile.
What is the SMILES notation for 20-amino-14-fluoro-10-(1-hydroxyethylimino)-9,17-dimethyl-5-propan-2-yl-18-oxa-6,9,21,23-tetrazatetracyclo[17.3.1.02,7.011,16]tricosa-1(22),2,6,11(16),12,14,19(23),20-octaene-3-carbonitrile?
The canonical SMILES for 20-amino-14-fluoro-10-(1-hydroxyethylimino)-9,17-dimethyl-5-propan-2-yl-18-oxa-6,9,21,23-tetrazatetracyclo[17.3.1.02,7.011,16]tricosa-1(22),2,6,11(16),12,14,19(23),20-octaene-3-carbonitrile is CC(O)N=C1c2ccc(F)cc2C(C)Oc2nc(cnc2N)C2=C(C#N)CC(C(C)C)N=C2CN1C.
What is the InChIKey of 20-amino-14-fluoro-10-(1-hydroxyethylimino)-9,17-dimethyl-5-propan-2-yl-18-oxa-6,9,21,23-tetrazatetracyclo[17.3.1.02,7.011,16]tricosa-1(22),2,6,11(16),12,14,19(23),20-octaene-3-carbonitrile?
The InChIKey is BACFPNSDPJWJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O2/c1-13(2)20-8-16(10-28)23-21-11-30-24(29)26(33-21)36-14(3)19-9-17(27)6-7-18(19)25(31-15(4)35)34(5)12-22(23)32-20/h6-7,9,11,13-15,20,35H,8,12H2,1-5H3,(H2,29,30).
What are the key properties of 20-amino-14-fluoro-10-(1-hydroxyethylimino)-9,17-dimethyl-5-propan-2-yl-18-oxa-6,9,21,23-tetrazatetracyclo[17.3.1.02,7.011,16]tricosa-1(22),2,6,11(16),12,14,19(23),20-octaene-3-carbonitrile?
20-amino-14-fluoro-10-(1-hydroxyethylimino)-9,17-dimethyl-5-propan-2-yl-18-oxa-6,9,21,23-tetrazatetracyclo[17.3.1.02,7.011,16]tricosa-1(22),2,6,11(16),12,14,19(23),20-octaene-3-carbonitrile has a molecular weight of 491.57 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 20-amino-14-fluoro-10-(1-hydroxyethylimino)-9,17-dimethyl-5-propan-2-yl-18-oxa-6,9,21,23-tetrazatetracyclo[17.3.1.02,7.011,16]tricosa-1(22),2,6,11(16),12,14,19(23),20-octaene-3-carbonitrile is sourced from PubChem (CID 123876667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).