(19S)-10-(1-acetylazetidin-3-yl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

C26H24FN3O5 — CID 172508568

IUPAC(19S)-10-(1-acetylazetidin-3-yl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2C1CN(C(C)=O)C1
InChIInChI=1S/C26H24FN3O5/c1-4-26(34)18-6-21-23-16(10-30(21)24(32)17(18)11-35-25(26)33)22(14-8-29(9-14)13(3)31)15-5-12(2)19(27)7-20(15)28-23/h5-7,14,34H,4,8-11H2,1-3H3/t26-/m0/s1
InChIKeyQUXVUWQNZRRPDJ-SANMLTNESA-N
MW477.49 g/mol
LogP2.47
Rot. Bonds2

About (19S)-10-(1-acetylazetidin-3-yl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

(19S)-10-(1-acetylazetidin-3-yl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (PubChem CID 172508568) has the molecular formula C26H24FN3O5 and a molecular weight of 477.49 g/mol. Its IUPAC name is (19S)-10-(1-acetylazetidin-3-yl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

Molecular Properties

Compound Name(19S)-10-(1-acetylazetidin-3-yl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
PubChem CID172508568
Molecular FormulaC26H24FN3O5
Molecular Weight477.49 g/mol
Exact Mass477.17
IUPAC Name(19S)-10-(1-acetylazetidin-3-yl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2C1CN(C(C)=O)C1
InChIInChI=1S/C26H24FN3O5/c1-4-26(34)18-6-21-23-16(10-30(21)24(32)17(18)11-35-25(26)33)22(14-8-29(9-14)13(3)31)15-5-12(2)19(27)7-20(15)28-23/h5-7,14,34H,4,8-11H2,1-3H3/t26-/m0/s1
InChIKeyQUXVUWQNZRRPDJ-SANMLTNESA-N
XLogP2.47
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (19S)-10-(1-acetylazetidin-3-yl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione with MolForge

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Related Compounds

(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(methoxymethyl)-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 171408332
(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(3S)-3-hydroxybutyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 171407910
N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]pentanamide
CID 162143379
2-cyclopropyl-N-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]-2-hydroxyacetamide
CID 176560296
(19S)-10-(aminomethyl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;2,2,2-trifluoroacetic acid
CID 169450518
(19S)-10-[(2S)-2-aminopropyl]-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 172508576
(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-[(1R)-1-piperidin-1-ylethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 172508534
N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-1-hydroxycyclopropane-1-carboxamide
CID 169274039
(2R)-2-cyclopropyl-N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-2-hydroxyacetamide
CID 172570659
19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-[3-(propan-2-ylamino)propyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 175812032
(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-[2-(methylamino)ethoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 171408335
N-[(1S)-1-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]ethyl]-2-hydroxyacetamide
CID 172508330

Frequently Asked Questions

What is the IUPAC name of (19S)-10-(1-acetylazetidin-3-yl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The IUPAC name of (19S)-10-(1-acetylazetidin-3-yl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (CID 172508568) is (19S)-10-(1-acetylazetidin-3-yl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.
What is the SMILES notation for (19S)-10-(1-acetylazetidin-3-yl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The canonical SMILES for (19S)-10-(1-acetylazetidin-3-yl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2C1CN(C(C)=O)C1.
What is the InChIKey of (19S)-10-(1-acetylazetidin-3-yl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The InChIKey is QUXVUWQNZRRPDJ-SANMLTNESA-N. The full InChI is InChI=1S/C26H24FN3O5/c1-4-26(34)18-6-21-23-16(10-30(21)24(32)17(18)11-35-25(26)33)22(14-8-29(9-14)13(3)31)15-5-12(2)19(27)7-20(15)28-23/h5-7,14,34H,4,8-11H2,1-3H3/t26-/m0/s1.
What are the key properties of (19S)-10-(1-acetylazetidin-3-yl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
(19S)-10-(1-acetylazetidin-3-yl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione has a molecular weight of 477.49 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-10-(1-acetylazetidin-3-yl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 172508568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).