(18E)-16-ethyl-4-fluoro-11,14-dimethyl-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one

C24H23FN6O2 — CID 164538503

IUPAC(18E)-16-ethyl-4-fluoro-11,14-dimethyl-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one
SMILESCCc1nn(C)c2c1/C=C\c1n[nH]c3cnc(cc13)-c1cc(F)ccc1OCCN(C)C2=O
InChIInChI=1S/C24H23FN6O2/c1-4-18-15-6-7-19-16-12-20(26-13-21(16)28-27-19)17-11-14(25)5-8-22(17)33-10-9-30(2)24(32)23(15)31(3)29-18/h5-8,11-13H,4,9-10H2,1-3H3,(H,27,28)/b7-6-
InChIKeyXGMKXWMEQAIWDL-SREVYHEPSA-N
MW446.49 g/mol
LogP3.69
Rot. Bonds1

About (18E)-16-ethyl-4-fluoro-11,14-dimethyl-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one

(18E)-16-ethyl-4-fluoro-11,14-dimethyl-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one (PubChem CID 164538503) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is (18E)-16-ethyl-4-fluoro-11,14-dimethyl-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one.

Molecular Properties

Compound Name(18E)-16-ethyl-4-fluoro-11,14-dimethyl-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one
PubChem CID164538503
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name(18E)-16-ethyl-4-fluoro-11,14-dimethyl-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one
SMILESCCc1nn(C)c2c1/C=C\c1n[nH]c3cnc(cc13)-c1cc(F)ccc1OCCN(C)C2=O
InChIInChI=1S/C24H23FN6O2/c1-4-18-15-6-7-19-16-12-20(26-13-21(16)28-27-19)17-11-14(25)5-8-22(17)33-10-9-30(2)24(32)23(15)31(3)29-18/h5-8,11-13H,4,9-10H2,1-3H3,(H,27,28)/b7-6-
InChIKeyXGMKXWMEQAIWDL-SREVYHEPSA-N
XLogP3.69
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (18E)-16-ethyl-4-fluoro-11,14-dimethyl-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18E)-16-ethyl-4-fluoro-11,14-dimethyl-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one?
The IUPAC name of (18E)-16-ethyl-4-fluoro-11,14-dimethyl-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one (CID 164538503) is (18E)-16-ethyl-4-fluoro-11,14-dimethyl-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one.
What is the SMILES notation for (18E)-16-ethyl-4-fluoro-11,14-dimethyl-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one?
The canonical SMILES for (18E)-16-ethyl-4-fluoro-11,14-dimethyl-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one is CCc1nn(C)c2c1/C=C\c1n[nH]c3cnc(cc13)-c1cc(F)ccc1OCCN(C)C2=O.
What is the InChIKey of (18E)-16-ethyl-4-fluoro-11,14-dimethyl-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one?
The InChIKey is XGMKXWMEQAIWDL-SREVYHEPSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-4-18-15-6-7-19-16-12-20(26-13-21(16)28-27-19)17-11-14(25)5-8-22(17)33-10-9-30(2)24(32)23(15)31(3)29-18/h5-8,11-13H,4,9-10H2,1-3H3,(H,27,28)/b7-6-.
What are the key properties of (18E)-16-ethyl-4-fluoro-11,14-dimethyl-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one?
(18E)-16-ethyl-4-fluoro-11,14-dimethyl-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one has a molecular weight of 446.49 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (18E)-16-ethyl-4-fluoro-11,14-dimethyl-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one is sourced from PubChem (CID 164538503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).