(19S)-19-ethyl-8,10-difluoro-19-hydroxy-5-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethyl]-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

C26H27F2N3O5 — CID 176882054

IUPAC(19S)-19-ethyl-8,10-difluoro-19-hydroxy-5-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethyl]-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1c(C(C)N[C@@H](C)COC)ccc(F)c1c2F
InChIInChI=1S/C26H27F2N3O5/c1-5-26(34)17-8-19-22-15(9-31(19)24(32)16(17)11-36-25(26)33)21(28)20-18(27)7-6-14(23(20)30-22)13(3)29-12(2)10-35-4/h6-8,12-13,29,34H,5,9-11H2,1-4H3/t12-,13?,26-/m0/s1
InChIKeyNDAUVAQBPYYUFQ-ZRWYPJQHSA-N
MW499.51 g/mol
LogP3.04
Rot. Bonds6

About (19S)-19-ethyl-8,10-difluoro-19-hydroxy-5-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethyl]-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

(19S)-19-ethyl-8,10-difluoro-19-hydroxy-5-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethyl]-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 (PubChem CID 176882054) has the molecular formula C26H27F2N3O5 and a molecular weight of 499.51 g/mol. Its IUPAC name is (19S)-19-ethyl-8,10-difluoro-19-hydroxy-5-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethyl]-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.

Molecular Properties

Compound Name(19S)-19-ethyl-8,10-difluoro-19-hydroxy-5-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethyl]-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
PubChem CID176882054
Molecular FormulaC26H27F2N3O5
Molecular Weight499.51 g/mol
Exact Mass499.19
IUPAC Name(19S)-19-ethyl-8,10-difluoro-19-hydroxy-5-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethyl]-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1c(C(C)N[C@@H](C)COC)ccc(F)c1c2F
InChIInChI=1S/C26H27F2N3O5/c1-5-26(34)17-8-19-22-15(9-31(19)24(32)16(17)11-36-25(26)33)21(28)20-18(27)7-6-14(23(20)30-22)13(3)29-12(2)10-35-4/h6-8,12-13,29,34H,5,9-11H2,1-4H3/t12-,13?,26-/m0/s1
InChIKeyNDAUVAQBPYYUFQ-ZRWYPJQHSA-N
XLogP3.04
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (19S)-19-ethyl-8,10-difluoro-19-hydroxy-5-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethyl]-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 with MolForge

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Related Compounds

(19S)-19-ethyl-10-fluoro-19-hydroxy-8-methyl-5-(1-piperazin-1-ylethyl)-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 176882048
(10S)-10-ethyl-10-hydroxy-17-[(1S)-1-(2-hydroxypropan-2-ylamino)ethyl]-8,21,23-trioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 176882055
(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
(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-(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
(10S,23S)-23-amino-10-ethyl-18-fluoro-10,21-dihydroxy-19-methyl-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)-heptaene-5,9-dione
CID 10813477
(10S)-23-amino-10-ethyl-18,19-difluoro-10-hydroxy-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)-heptaene-5,9-dione
CID 22873366
(10S,23S)-23-amino-10-ethyl-18,19-difluoro-10-hydroxy-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)-heptaene-5,9-dione
CID 167224062
(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
(10S)-10-ethyl-18-fluoro-10-hydroxy-19-(propan-2-ylamino)-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24),22-octaene-5,9-dione
CID 172514785
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
(19S)-19-ethyl-19-hydroxy-7-methoxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 57181553

Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-8,10-difluoro-19-hydroxy-5-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethyl]-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?
The IUPAC name of (19S)-19-ethyl-8,10-difluoro-19-hydroxy-5-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethyl]-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 176882054) is (19S)-19-ethyl-8,10-difluoro-19-hydroxy-5-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethyl]-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.
What is the SMILES notation for (19S)-19-ethyl-8,10-difluoro-19-hydroxy-5-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethyl]-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?
The canonical SMILES for (19S)-19-ethyl-8,10-difluoro-19-hydroxy-5-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethyl]-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 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1c(C(C)N[C@@H](C)COC)ccc(F)c1c2F.
What is the InChIKey of (19S)-19-ethyl-8,10-difluoro-19-hydroxy-5-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethyl]-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?
The InChIKey is NDAUVAQBPYYUFQ-ZRWYPJQHSA-N. The full InChI is InChI=1S/C26H27F2N3O5/c1-5-26(34)17-8-19-22-15(9-31(19)24(32)16(17)11-36-25(26)33)21(28)20-18(27)7-6-14(23(20)30-22)13(3)29-12(2)10-35-4/h6-8,12-13,29,34H,5,9-11H2,1-4H3/t12-,13?,26-/m0/s1.
What are the key properties of (19S)-19-ethyl-8,10-difluoro-19-hydroxy-5-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethyl]-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?
(19S)-19-ethyl-8,10-difluoro-19-hydroxy-5-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethyl]-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 has a molecular weight of 499.51 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-ethyl-8,10-difluoro-19-hydroxy-5-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethyl]-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 is sourced from PubChem (CID 176882054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).