3-[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-2-hydroxy-2-methylpropanamide

C24H20ClF2N3O6 — CID 177282428

IUPAC3-[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-2-hydroxy-2-methylpropanamide
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Cl)c(F)c1c2CC(C)(O)C(N)=O
InChIInChI=1S/C24H20ClF2N3O6/c1-3-24(35)12-4-15-19-10(7-30(15)20(31)11(12)8-36-22(24)33)9(6-23(2,34)21(28)32)16-14(29-19)5-13(26)17(25)18(16)27/h4-5,34-35H,3,6-8H2,1-2H3,(H2,28,32)/t23?,24-/m0/s1
InChIKeyIAVDESBDAQSAHI-CGAIIQECSA-N
MW519.89 g/mol
LogP1.79
Rot. Bonds4

About 3-[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-2-hydroxy-2-methylpropanamide

3-[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-2-hydroxy-2-methylpropanamide (PubChem CID 177282428) has the molecular formula C24H20ClF2N3O6 and a molecular weight of 519.89 g/mol. Its IUPAC name is 3-[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name3-[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-2-hydroxy-2-methylpropanamide
PubChem CID177282428
Molecular FormulaC24H20ClF2N3O6
Molecular Weight519.89 g/mol
Exact Mass519.10
IUPAC Name3-[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-2-hydroxy-2-methylpropanamide
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Cl)c(F)c1c2CC(C)(O)C(N)=O
InChIInChI=1S/C24H20ClF2N3O6/c1-3-24(35)12-4-15-19-10(7-30(15)20(31)11(12)8-36-22(24)33)9(6-23(2,34)21(28)32)16-14(29-19)5-13(26)17(25)18(16)27/h4-5,34-35H,3,6-8H2,1-2H3,(H2,28,32)/t23?,24-/m0/s1
InChIKeyIAVDESBDAQSAHI-CGAIIQECSA-N
XLogP1.79
TPSA144.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.89
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-2-hydroxy-2-methylpropanamide with MolForge

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Related Compounds

(19S)-10-(aminomethyl)-19-ethyl-6,8-difluoro-19-hydroxy-7-methyl-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 170218975
(2R)-N-[[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-2-cyclopropyl-4,4-dimethylpentanamide
CID 177282454
(19S)-10-(aminomethyl)-19-ethyl-6-fluoro-19-hydroxy-7,8-dimethyl-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 170219020
(19S)-10-(aminomethyl)-19-ethyl-8-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 172570658
(19S)-10-(chloromethyl)-19-ethyl-8-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 172570675
(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-(aminomethyl)-8-[(E)-but-2-en-2-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),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 165141213
8-chloro-10,19-diethyl-19-hydroxy-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 76510529
(10S)-10-ethyl-18-fluoro-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione
CID 176814549
(18S)-2,5,18-triethyl-10-fluoro-18-hydroxy-8,20-dioxa-5,13,24-triazahexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione
CID 170068760
(2S)-N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 169038172
[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylcarbamic acid
CID 170169787

Frequently Asked Questions

What is the IUPAC name of 3-[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of 3-[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-2-hydroxy-2-methylpropanamide (CID 177282428) is 3-[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for 3-[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for 3-[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-2-hydroxy-2-methylpropanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Cl)c(F)c1c2CC(C)(O)C(N)=O.
What is the InChIKey of 3-[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-2-hydroxy-2-methylpropanamide?
The InChIKey is IAVDESBDAQSAHI-CGAIIQECSA-N. The full InChI is InChI=1S/C24H20ClF2N3O6/c1-3-24(35)12-4-15-19-10(7-30(15)20(31)11(12)8-36-22(24)33)9(6-23(2,34)21(28)32)16-14(29-19)5-13(26)17(25)18(16)27/h4-5,34-35H,3,6-8H2,1-2H3,(H2,28,32)/t23?,24-/m0/s1.
What are the key properties of 3-[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-2-hydroxy-2-methylpropanamide?
3-[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-2-hydroxy-2-methylpropanamide has a molecular weight of 519.89 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(19S)-7-chloro-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 177282428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).