(11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

C20H21ClFN5O2 — CID 157461314

IUPAC(11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESCCN1Cc2c(ccc(F)c2Cl)O[C@@H](C)CNC(=O)c2c(C)nn3ccc1nc23
InChIInChI=1S/C20H21ClFN5O2/c1-4-26-10-13-15(6-5-14(22)18(13)21)29-11(2)9-23-20(28)17-12(3)25-27-8-7-16(26)24-19(17)27/h5-8,11H,4,9-10H2,1-3H3,(H,23,28)/t11-/m0/s1
InChIKeyGYGHZVXZTOFOGX-NSHDSACASA-N
MW417.87 g/mol
LogP3.37
Rot. Bonds1

About (11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

(11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (PubChem CID 157461314) has the molecular formula C20H21ClFN5O2 and a molecular weight of 417.87 g/mol. Its IUPAC name is (11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name(11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
PubChem CID157461314
Molecular FormulaC20H21ClFN5O2
Molecular Weight417.87 g/mol
Exact Mass417.14
IUPAC Name(11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESCCN1Cc2c(ccc(F)c2Cl)O[C@@H](C)CNC(=O)c2c(C)nn3ccc1nc23
InChIInChI=1S/C20H21ClFN5O2/c1-4-26-10-13-15(6-5-14(22)18(13)21)29-11(2)9-23-20(28)17-12(3)25-27-8-7-16(26)24-19(17)27/h5-8,11H,4,9-10H2,1-3H3,(H,23,28)/t11-/m0/s1
InChIKeyGYGHZVXZTOFOGX-NSHDSACASA-N
XLogP3.37
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The IUPAC name of (11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (CID 157461314) is (11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.
What is the SMILES notation for (11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The canonical SMILES for (11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is CCN1Cc2c(ccc(F)c2Cl)O[C@@H](C)CNC(=O)c2c(C)nn3ccc1nc23.
What is the InChIKey of (11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The InChIKey is GYGHZVXZTOFOGX-NSHDSACASA-N. The full InChI is InChI=1S/C20H21ClFN5O2/c1-4-26-10-13-15(6-5-14(22)18(13)21)29-11(2)9-23-20(28)17-12(3)25-27-8-7-16(26)24-19(17)27/h5-8,11H,4,9-10H2,1-3H3,(H,23,28)/t11-/m0/s1.
What are the key properties of (11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
(11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one has a molecular weight of 417.87 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 157461314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).