23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one

C22H20FN7O2 — CID 123144417

IUPAC23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one
SMILESCc1cnc2nc3c(n2c1)-c1cnc(N)c(n1)OC(C)c1cc(F)ccc1C(=O)N(C)C3
InChIInChI=1S/C22H20FN7O2/c1-11-7-26-22-28-17-10-29(3)21(31)14-5-4-13(23)6-15(14)12(2)32-20-19(24)25-8-16(27-20)18(17)30(22)9-11/h4-9,12H,10H2,1-3H3,(H2,24,25)
InChIKeyWNAMTDCFIFUIGH-UHFFFAOYSA-N
MW433.45 g/mol
LogP2.94
Rot. Bonds

About 23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one

23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one (PubChem CID 123144417) has the molecular formula C22H20FN7O2 and a molecular weight of 433.45 g/mol. Its IUPAC name is 23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one.

Molecular Properties

Compound Name23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one
PubChem CID123144417
Molecular FormulaC22H20FN7O2
Molecular Weight433.45 g/mol
Exact Mass433.17
IUPAC Name23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one
SMILESCc1cnc2nc3c(n2c1)-c1cnc(N)c(n1)OC(C)c1cc(F)ccc1C(=O)N(C)C3
InChIInChI=1S/C22H20FN7O2/c1-11-7-26-22-28-17-10-29(3)21(31)14-5-4-13(23)6-15(14)12(2)32-20-19(24)25-8-16(27-20)18(17)30(22)9-11/h4-9,12H,10H2,1-3H3,(H2,24,25)
InChIKeyWNAMTDCFIFUIGH-UHFFFAOYSA-N
XLogP2.94
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one?
The IUPAC name of 23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one (CID 123144417) is 23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one.
What is the SMILES notation for 23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one?
The canonical SMILES for 23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one is Cc1cnc2nc3c(n2c1)-c1cnc(N)c(n1)OC(C)c1cc(F)ccc1C(=O)N(C)C3.
What is the InChIKey of 23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one?
The InChIKey is WNAMTDCFIFUIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O2/c1-11-7-26-22-28-17-10-29(3)21(31)14-5-4-13(23)6-15(14)12(2)32-20-19(24)25-8-16(27-20)18(17)30(22)9-11/h4-9,12H,10H2,1-3H3,(H2,24,25).
What are the key properties of 23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one?
23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one has a molecular weight of 433.45 g/mol, XLogP of 2.94, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one is sourced from PubChem (CID 123144417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).