(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methylspiro[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-23,3'-piperidine]-5,9-dione

C28H28FN3O4 — CID 170751750

IUPAC(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methylspiro[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-23,3'-piperidine]-5,9-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C1(CCCNC1)CC3
InChIInChI=1S/C28H28FN3O4/c1-3-28(35)18-9-21-24-16(11-32(21)25(33)17(18)12-36-26(28)34)23-22-15(14(2)19(29)10-20(22)31-24)5-7-27(23)6-4-8-30-13-27/h9-10,30,35H,3-8,11-13H2,1-2H3/t27?,28-/m0/s1
InChIKeyOJPAJKQXABJBNC-CPRJBALCSA-N
MW489.55 g/mol
LogP3.09
Rot. Bonds1

About (10S)-10-ethyl-18-fluoro-10-hydroxy-19-methylspiro[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-23,3'-piperidine]-5,9-dione

(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methylspiro[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-23,3'-piperidine]-5,9-dione (PubChem CID 170751750) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is (10S)-10-ethyl-18-fluoro-10-hydroxy-19-methylspiro[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-23,3'-piperidine]-5,9-dione.

Molecular Properties

Compound Name(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methylspiro[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-23,3'-piperidine]-5,9-dione
PubChem CID170751750
Molecular FormulaC28H28FN3O4
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC Name(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methylspiro[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-23,3'-piperidine]-5,9-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C1(CCCNC1)CC3
InChIInChI=1S/C28H28FN3O4/c1-3-28(35)18-9-21-24-16(11-32(21)25(33)17(18)12-36-26(28)34)23-22-15(14(2)19(29)10-20(22)31-24)5-7-27(23)6-4-8-30-13-27/h9-10,30,35H,3-8,11-13H2,1-2H3/t27?,28-/m0/s1
InChIKeyOJPAJKQXABJBNC-CPRJBALCSA-N
XLogP3.09
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (10S)-10-ethyl-18-fluoro-10-hydroxy-19-methylspiro[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-23,3'-piperidine]-5,9-dione with MolForge

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Related Compounds

(10S)-10-ethyl-18-fluoro-10-hydroxy-1'-(2-hydroxyacetyl)-19-methylspiro[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-23,3'-piperidine]-5,9-dione
CID 170751801
(10S,23R)-23-amino-10-ethyl-18-fluoro-10-hydroxy-23-(hydroxymethyl)-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;hydrochloride
CID 172562371
(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
(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-23-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-19,23-dimethyl-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 170751947
(10S)-18-fluoro-10-hydroxy-19-methylspiro[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-23,3'-pyrrolidine]-5,9-dione
CID 170751765
CID 174260907
CID 174260907
(10S)-18-fluoro-10-hydroxy-19-methylspiro[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-23,3'-azetidine]-5,9-dione
CID 170751610
ethane;(10S)-18-fluoro-10-hydroxy-19-methylspiro[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-23,3'-azetidine]-5,9-dione
CID 170751609
(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
(10S,23R)-23-amino-18-fluoro-10-hydroxy-10,19,23-trimethyl-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 170440037
(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)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(propan-2-ylamino)-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 139294937

Frequently Asked Questions

What is the IUPAC name of (10S)-10-ethyl-18-fluoro-10-hydroxy-19-methylspiro[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-23,3'-piperidine]-5,9-dione?
The IUPAC name of (10S)-10-ethyl-18-fluoro-10-hydroxy-19-methylspiro[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-23,3'-piperidine]-5,9-dione (CID 170751750) is (10S)-10-ethyl-18-fluoro-10-hydroxy-19-methylspiro[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-23,3'-piperidine]-5,9-dione.
What is the SMILES notation for (10S)-10-ethyl-18-fluoro-10-hydroxy-19-methylspiro[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-23,3'-piperidine]-5,9-dione?
The canonical SMILES for (10S)-10-ethyl-18-fluoro-10-hydroxy-19-methylspiro[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-23,3'-piperidine]-5,9-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C1(CCCNC1)CC3.
What is the InChIKey of (10S)-10-ethyl-18-fluoro-10-hydroxy-19-methylspiro[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-23,3'-piperidine]-5,9-dione?
The InChIKey is OJPAJKQXABJBNC-CPRJBALCSA-N. The full InChI is InChI=1S/C28H28FN3O4/c1-3-28(35)18-9-21-24-16(11-32(21)25(33)17(18)12-36-26(28)34)23-22-15(14(2)19(29)10-20(22)31-24)5-7-27(23)6-4-8-30-13-27/h9-10,30,35H,3-8,11-13H2,1-2H3/t27?,28-/m0/s1.
What are the key properties of (10S)-10-ethyl-18-fluoro-10-hydroxy-19-methylspiro[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-23,3'-piperidine]-5,9-dione?
(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methylspiro[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-23,3'-piperidine]-5,9-dione has a molecular weight of 489.55 g/mol, XLogP of 3.09, 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-hydroxy-19-methylspiro[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-23,3'-piperidine]-5,9-dione is sourced from PubChem (CID 170751750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).