N-[1-[(19R)-19-ethyl-6-fluoro-7,19-dimethyl-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]acetamide

C26H26FN3O4 — CID 172508630

IUPACN-[1-[(19R)-19-ethyl-6-fluoro-7,19-dimethyl-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]acetamide
SMILESCC[C@@]1(C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2C(C)NC(C)=O
InChIInChI=1S/C26H26FN3O4/c1-6-26(5)18-8-21-23-16(10-30(21)24(32)17(18)11-34-25(26)33)22(13(3)28-14(4)31)15-7-12(2)19(27)9-20(15)29-23/h7-9,13H,6,10-11H2,1-5H3,(H,28,31)/t13?,26-/m1/s1
InChIKeyQORUPTACBYSWDQ-UCQXDYELSA-N
MW463.51 g/mol
LogP3.79
Rot. Bonds3

About N-[1-[(19R)-19-ethyl-6-fluoro-7,19-dimethyl-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]acetamide

N-[1-[(19R)-19-ethyl-6-fluoro-7,19-dimethyl-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]acetamide (PubChem CID 172508630) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is N-[1-[(19R)-19-ethyl-6-fluoro-7,19-dimethyl-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]acetamide.

Molecular Properties

Compound NameN-[1-[(19R)-19-ethyl-6-fluoro-7,19-dimethyl-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]acetamide
PubChem CID172508630
Molecular FormulaC26H26FN3O4
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC NameN-[1-[(19R)-19-ethyl-6-fluoro-7,19-dimethyl-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]acetamide
SMILESCC[C@@]1(C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2C(C)NC(C)=O
InChIInChI=1S/C26H26FN3O4/c1-6-26(5)18-8-21-23-16(10-30(21)24(32)17(18)11-34-25(26)33)22(13(3)28-14(4)31)15-7-12(2)19(27)9-20(15)29-23/h7-9,13H,6,10-11H2,1-5H3,(H,28,31)/t13?,26-/m1/s1
InChIKeyQORUPTACBYSWDQ-UCQXDYELSA-N
XLogP3.79
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[(19R)-19-ethyl-6-fluoro-7,19-dimethyl-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]acetamide with MolForge

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Related Compounds

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
(2R)-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]-3,3,3-trifluoro-2-hydroxypropanamide
CID 172508445
(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(1S)-1-(2-hydroxyethylamino)ethyl]-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 172508639
(2R)-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-hydroxy-2-phenylacetamide
CID 172508362
(19S)-10-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]-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 172508427
(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
(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-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
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)-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-[(1S)-1-aminoethyl]-19-ethyl-6,7-difluoro-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 172508450
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(19R)-19-ethyl-6-fluoro-7,19-dimethyl-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]acetamide?
The IUPAC name of N-[1-[(19R)-19-ethyl-6-fluoro-7,19-dimethyl-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]acetamide (CID 172508630) is N-[1-[(19R)-19-ethyl-6-fluoro-7,19-dimethyl-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]acetamide.
What is the SMILES notation for N-[1-[(19R)-19-ethyl-6-fluoro-7,19-dimethyl-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]acetamide?
The canonical SMILES for N-[1-[(19R)-19-ethyl-6-fluoro-7,19-dimethyl-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]acetamide is CC[C@@]1(C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2C(C)NC(C)=O.
What is the InChIKey of N-[1-[(19R)-19-ethyl-6-fluoro-7,19-dimethyl-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]acetamide?
The InChIKey is QORUPTACBYSWDQ-UCQXDYELSA-N. The full InChI is InChI=1S/C26H26FN3O4/c1-6-26(5)18-8-21-23-16(10-30(21)24(32)17(18)11-34-25(26)33)22(13(3)28-14(4)31)15-7-12(2)19(27)9-20(15)29-23/h7-9,13H,6,10-11H2,1-5H3,(H,28,31)/t13?,26-/m1/s1.
What are the key properties of N-[1-[(19R)-19-ethyl-6-fluoro-7,19-dimethyl-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]acetamide?
N-[1-[(19R)-19-ethyl-6-fluoro-7,19-dimethyl-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]acetamide has a molecular weight of 463.51 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(19R)-19-ethyl-6-fluoro-7,19-dimethyl-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]acetamide is sourced from PubChem (CID 172508630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).