(19S)-10-(aminomethyl)-19-ethyl-6-fluoro-8-(furan-2-yl)-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

C26H22FN3O5 — CID 170411110

IUPAC(19S)-10-(aminomethyl)-19-ethyl-6-fluoro-8-(furan-2-yl)-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c(-c3ccco3)c1c2CN
InChIInChI=1S/C26H22FN3O5/c1-3-26(33)16-7-19-23-14(10-30(19)24(31)15(16)11-35-25(26)32)13(9-28)22-18(29-23)8-17(27)12(2)21(22)20-5-4-6-34-20/h4-8,33H,3,9-11,28H2,1-2H3/t26-/m0/s1
InChIKeyWXAKPRXQIVPNTL-SANMLTNESA-N
MW475.48 g/mol
LogP3.25
Rot. Bonds3

About (19S)-10-(aminomethyl)-19-ethyl-6-fluoro-8-(furan-2-yl)-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

(19S)-10-(aminomethyl)-19-ethyl-6-fluoro-8-(furan-2-yl)-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 (PubChem CID 170411110) has the molecular formula C26H22FN3O5 and a molecular weight of 475.48 g/mol. Its IUPAC name is (19S)-10-(aminomethyl)-19-ethyl-6-fluoro-8-(furan-2-yl)-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.

Molecular Properties

Compound Name(19S)-10-(aminomethyl)-19-ethyl-6-fluoro-8-(furan-2-yl)-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
PubChem CID170411110
Molecular FormulaC26H22FN3O5
Molecular Weight475.48 g/mol
Exact Mass475.15
IUPAC Name(19S)-10-(aminomethyl)-19-ethyl-6-fluoro-8-(furan-2-yl)-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c(-c3ccco3)c1c2CN
InChIInChI=1S/C26H22FN3O5/c1-3-26(33)16-7-19-23-14(10-30(19)24(31)15(16)11-35-25(26)32)13(9-28)22-18(29-23)8-17(27)12(2)21(22)20-5-4-6-34-20/h4-8,33H,3,9-11,28H2,1-2H3/t26-/m0/s1
InChIKeyWXAKPRXQIVPNTL-SANMLTNESA-N
XLogP3.25
TPSA120.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (19S)-10-(aminomethyl)-19-ethyl-6-fluoro-8-(furan-2-yl)-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 with MolForge

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Related Compounds

(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-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
(19S)-10-(aminomethyl)-8-(3,6-dihydro-2H-pyran-4-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 165141050
(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
(10S,23E)-23-(2-aminoethylidene)-10-ethyl-18-fluoro-10-hydroxy-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 170741545
(10S)-10-ethyl-18-fluoro-10-hydroxy-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),21-octaene-5,9,23-trione
CID 170741578
(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
(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)-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
(5S)-14-(aminomethyl)-5-ethyl-5-hydroxy-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaene-6,10-dione
CID 165141183
ethyl (2E)-2-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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-ylidene]acetate
CID 170741462
(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-sulfanyl-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 174149217

Frequently Asked Questions

What is the IUPAC name of (19S)-10-(aminomethyl)-19-ethyl-6-fluoro-8-(furan-2-yl)-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?
The IUPAC name of (19S)-10-(aminomethyl)-19-ethyl-6-fluoro-8-(furan-2-yl)-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 170411110) is (19S)-10-(aminomethyl)-19-ethyl-6-fluoro-8-(furan-2-yl)-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.
What is the SMILES notation for (19S)-10-(aminomethyl)-19-ethyl-6-fluoro-8-(furan-2-yl)-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?
The canonical SMILES for (19S)-10-(aminomethyl)-19-ethyl-6-fluoro-8-(furan-2-yl)-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 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c(-c3ccco3)c1c2CN.
What is the InChIKey of (19S)-10-(aminomethyl)-19-ethyl-6-fluoro-8-(furan-2-yl)-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?
The InChIKey is WXAKPRXQIVPNTL-SANMLTNESA-N. The full InChI is InChI=1S/C26H22FN3O5/c1-3-26(33)16-7-19-23-14(10-30(19)24(31)15(16)11-35-25(26)32)13(9-28)22-18(29-23)8-17(27)12(2)21(22)20-5-4-6-34-20/h4-8,33H,3,9-11,28H2,1-2H3/t26-/m0/s1.
What are the key properties of (19S)-10-(aminomethyl)-19-ethyl-6-fluoro-8-(furan-2-yl)-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?
(19S)-10-(aminomethyl)-19-ethyl-6-fluoro-8-(furan-2-yl)-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 has a molecular weight of 475.48 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-10-(aminomethyl)-19-ethyl-6-fluoro-8-(furan-2-yl)-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 is sourced from PubChem (CID 170411110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).