[(10S)-10-ethyl-23-[2-(4-fluorophenyl)ethyl]-22-methyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate

C32H27FN4O5 — CID 69038854

IUPAC[(10S)-10-ethyl-23-[2-(4-fluorophenyl)ethyl]-22-methyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate
SMILESCC[C@@]1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3c1c2N(CCc1ccc(F)cc1)C(C)=N3
InChIInChI=1S/C32H27FN4O5/c1-4-32(42-18(3)38)23-14-26-28-21(15-37(26)30(39)22(23)16-41-31(32)40)29-27-24(6-5-7-25(27)35-28)34-17(2)36(29)13-12-19-8-10-20(33)11-9-19/h5-11,14H,4,12-13,15-16H2,1-3H3/t32-/m0/s1
InChIKeyWJKQMWIMNSHVRP-YTTGMZPUSA-N
MW566.59 g/mol
LogP4.90
Rot. Bonds5

About [(10S)-10-ethyl-23-[2-(4-fluorophenyl)ethyl]-22-methyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate

[(10S)-10-ethyl-23-[2-(4-fluorophenyl)ethyl]-22-methyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate (PubChem CID 69038854) has the molecular formula C32H27FN4O5 and a molecular weight of 566.59 g/mol. Its IUPAC name is [(10S)-10-ethyl-23-[2-(4-fluorophenyl)ethyl]-22-methyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate.

Molecular Properties

Compound Name[(10S)-10-ethyl-23-[2-(4-fluorophenyl)ethyl]-22-methyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate
PubChem CID69038854
Molecular FormulaC32H27FN4O5
Molecular Weight566.59 g/mol
Exact Mass566.20
IUPAC Name[(10S)-10-ethyl-23-[2-(4-fluorophenyl)ethyl]-22-methyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate
SMILESCC[C@@]1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3c1c2N(CCc1ccc(F)cc1)C(C)=N3
InChIInChI=1S/C32H27FN4O5/c1-4-32(42-18(3)38)23-14-26-28-21(15-37(26)30(39)22(23)16-41-31(32)40)29-27-24(6-5-7-25(27)35-28)34-17(2)36(29)13-12-19-8-10-20(33)11-9-19/h5-11,14H,4,12-13,15-16H2,1-3H3/t32-/m0/s1
InChIKeyWJKQMWIMNSHVRP-YTTGMZPUSA-N
XLogP4.90
TPSA103.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.59
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(10S)-10-ethyl-23-[2-(4-fluorophenyl)ethyl]-22-methyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(10S)-10-ethyl-23-[2-(4-fluorophenyl)ethyl]-22-methyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate?
The IUPAC name of [(10S)-10-ethyl-23-[2-(4-fluorophenyl)ethyl]-22-methyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate (CID 69038854) is [(10S)-10-ethyl-23-[2-(4-fluorophenyl)ethyl]-22-methyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate.
What is the SMILES notation for [(10S)-10-ethyl-23-[2-(4-fluorophenyl)ethyl]-22-methyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate?
The canonical SMILES for [(10S)-10-ethyl-23-[2-(4-fluorophenyl)ethyl]-22-methyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate is CC[C@@]1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3c1c2N(CCc1ccc(F)cc1)C(C)=N3.
What is the InChIKey of [(10S)-10-ethyl-23-[2-(4-fluorophenyl)ethyl]-22-methyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate?
The InChIKey is WJKQMWIMNSHVRP-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H27FN4O5/c1-4-32(42-18(3)38)23-14-26-28-21(15-37(26)30(39)22(23)16-41-31(32)40)29-27-24(6-5-7-25(27)35-28)34-17(2)36(29)13-12-19-8-10-20(33)11-9-19/h5-11,14H,4,12-13,15-16H2,1-3H3/t32-/m0/s1.
What are the key properties of [(10S)-10-ethyl-23-[2-(4-fluorophenyl)ethyl]-22-methyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate?
[(10S)-10-ethyl-23-[2-(4-fluorophenyl)ethyl]-22-methyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate has a molecular weight of 566.59 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S)-10-ethyl-23-[2-(4-fluorophenyl)ethyl]-22-methyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate is sourced from PubChem (CID 69038854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).