(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

C22H17FN2O5 — CID 176814549

IUPAC(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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(O)c3c1c2CC3
InChIInChI=1S/C22H17FN2O5/c1-2-22(29)13-5-16-18-11(7-25(16)20(27)12(13)8-30-21(22)28)9-3-4-10-17(9)15(24-18)6-14(23)19(10)26/h5-6,26,29H,2-4,7-8H2,1H3/t22-/m0/s1
InChIKeyREMDFQZNVQQTLB-QFIPXVFZSA-N
MW408.39 g/mol
LogP2.02
Rot. Bonds1

About (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

(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 (PubChem CID 176814549) has the molecular formula C22H17FN2O5 and a molecular weight of 408.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176814549
Molecular FormulaC22H17FN2O5
Molecular Weight408.39 g/mol
Exact Mass408.11
IUPAC Name(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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(O)c3c1c2CC3
InChIInChI=1S/C22H17FN2O5/c1-2-22(29)13-5-16-18-11(7-25(16)20(27)12(13)8-30-21(22)28)9-3-4-10-17(9)15(24-18)6-14(23)19(10)26/h5-6,26,29H,2-4,7-8H2,1H3/t22-/m0/s1
InChIKeyREMDFQZNVQQTLB-QFIPXVFZSA-N
XLogP2.02
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(10S)-10-ethyl-18-fluoro-10,19-dihydroxy-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-5,9,23-trione
CID 176814641
(10S)-10-ethyl-18-fluoro-10,19,23-trihydroxy-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 176814566
(10S,23Z)-10-ethyl-18-fluoro-10,19-dihydroxy-23-hydroxyimino-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 176814637
(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
(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,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
3-amino-2,2-difluorobicyclo[1.1.1]pentane-1-carboxamide;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 178002923
(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
(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
(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
(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)-21-amino-10-ethyl-18-fluoro-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;hydrochloride
CID 70153985

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(O)c3c1c2CC3.
What is the InChIKey of (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?
The InChIKey is REMDFQZNVQQTLB-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H17FN2O5/c1-2-22(29)13-5-16-18-11(7-25(16)20(27)12(13)8-30-21(22)28)9-3-4-10-17(9)15(24-18)6-14(23)19(10)26/h5-6,26,29H,2-4,7-8H2,1H3/t22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 408.39 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176814549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).