8-ethyl-22,23-difluoro-8-hydroxy-16-(3-piperidin-1-ylpropyl)-19,21-dioxa-3,13-diazahexacyclo[16.3.2.02,17.04,15.05,13.07,11]tricosa-1(22),2(17),3,5,7(11),15,18(23)-heptaene-9,12-dione

C29H29F2N3O5 — CID 67540201

IUPAC8-ethyl-22,23-difluoro-8-hydroxy-16-(3-piperidin-1-ylpropyl)-19,21-dioxa-3,13-diazahexacyclo[16.3.2.02,17.04,15.05,13.07,11]tricosa-1(22),2(17),3,5,7(11),15,18(23)-heptaene-9,12-dione
SMILESCCC1(O)C(=O)Cc2c1cc1n(c2=O)Cc2c-1nc1c3c(F)c(F)c(c1c2CCCN1CCCCC1)OCO3
InChIInChI=1S/C29H29F2N3O5/c1-2-29(37)18-12-19-24-17(13-34(19)28(36)16(18)11-20(29)35)15(7-6-10-33-8-4-3-5-9-33)21-25(32-24)27-23(31)22(30)26(21)38-14-39-27/h12,37H,2-11,13-14H2,1H3
InChIKeyJKRAKOJTXHYEOV-UHFFFAOYSA-N
MW537.56 g/mol
LogP3.57
Rot. Bonds5

About 8-ethyl-22,23-difluoro-8-hydroxy-16-(3-piperidin-1-ylpropyl)-19,21-dioxa-3,13-diazahexacyclo[16.3.2.02,17.04,15.05,13.07,11]tricosa-1(22),2(17),3,5,7(11),15,18(23)-heptaene-9,12-dione

8-ethyl-22,23-difluoro-8-hydroxy-16-(3-piperidin-1-ylpropyl)-19,21-dioxa-3,13-diazahexacyclo[16.3.2.02,17.04,15.05,13.07,11]tricosa-1(22),2(17),3,5,7(11),15,18(23)-heptaene-9,12-dione (PubChem CID 67540201) has the molecular formula C29H29F2N3O5 and a molecular weight of 537.56 g/mol. Its IUPAC name is 8-ethyl-22,23-difluoro-8-hydroxy-16-(3-piperidin-1-ylpropyl)-19,21-dioxa-3,13-diazahexacyclo[16.3.2.02,17.04,15.05,13.07,11]tricosa-1(22),2(17),3,5,7(11),15,18(23)-heptaene-9,12-dione.

Molecular Properties

Compound Name8-ethyl-22,23-difluoro-8-hydroxy-16-(3-piperidin-1-ylpropyl)-19,21-dioxa-3,13-diazahexacyclo[16.3.2.02,17.04,15.05,13.07,11]tricosa-1(22),2(17),3,5,7(11),15,18(23)-heptaene-9,12-dione
PubChem CID67540201
Molecular FormulaC29H29F2N3O5
Molecular Weight537.56 g/mol
Exact Mass537.21
IUPAC Name8-ethyl-22,23-difluoro-8-hydroxy-16-(3-piperidin-1-ylpropyl)-19,21-dioxa-3,13-diazahexacyclo[16.3.2.02,17.04,15.05,13.07,11]tricosa-1(22),2(17),3,5,7(11),15,18(23)-heptaene-9,12-dione
SMILESCCC1(O)C(=O)Cc2c1cc1n(c2=O)Cc2c-1nc1c3c(F)c(F)c(c1c2CCCN1CCCCC1)OCO3
InChIInChI=1S/C29H29F2N3O5/c1-2-29(37)18-12-19-24-17(13-34(19)28(36)16(18)11-20(29)35)15(7-6-10-33-8-4-3-5-9-33)21-25(32-24)27-23(31)22(30)26(21)38-14-39-27/h12,37H,2-11,13-14H2,1H3
InChIKeyJKRAKOJTXHYEOV-UHFFFAOYSA-N
XLogP3.57
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-ethyl-22,23-difluoro-8-hydroxy-16-(3-piperidin-1-ylpropyl)-19,21-dioxa-3,13-diazahexacyclo[16.3.2.02,17.04,15.05,13.07,11]tricosa-1(22),2(17),3,5,7(11),15,18(23)-heptaene-9,12-dione with MolForge

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Related Compounds

(5S)-5-ethyl-5-hydroxy-14-(2-piperidin-1-ylethyl)-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 146273932
(17-ethyl-2-methyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl) 3-piperidin-1-ylpropanoate;hydrochloride
CID 67538973
(19S)-6,8-bis(azetidin-1-ylmethyl)-10,19-diethyl-7,19-dihydroxy-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 74222170
(19S)-10,19-diethyl-7,19-dihydroxy-8-(pyrrolidin-1-ylmethyl)-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 74222335
5,14-diethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 54403838
(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-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
(5S)-5-ethyl-5-hydroxy-14-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 165141065
(5S)-14-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 165141058
(19S)-10,19-diethyl-6,7-difluoro-19-hydroxy-18-methylidene-8-propan-2-yl-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-14-one
CID 159026045
(19S)-7-bromo-10,19-diethyl-19-hydroxy-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 144894531
(19R)-10,19-diethyl-7,19-dihydroxy-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 159015212

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-22,23-difluoro-8-hydroxy-16-(3-piperidin-1-ylpropyl)-19,21-dioxa-3,13-diazahexacyclo[16.3.2.02,17.04,15.05,13.07,11]tricosa-1(22),2(17),3,5,7(11),15,18(23)-heptaene-9,12-dione?
The IUPAC name of 8-ethyl-22,23-difluoro-8-hydroxy-16-(3-piperidin-1-ylpropyl)-19,21-dioxa-3,13-diazahexacyclo[16.3.2.02,17.04,15.05,13.07,11]tricosa-1(22),2(17),3,5,7(11),15,18(23)-heptaene-9,12-dione (CID 67540201) is 8-ethyl-22,23-difluoro-8-hydroxy-16-(3-piperidin-1-ylpropyl)-19,21-dioxa-3,13-diazahexacyclo[16.3.2.02,17.04,15.05,13.07,11]tricosa-1(22),2(17),3,5,7(11),15,18(23)-heptaene-9,12-dione.
What is the SMILES notation for 8-ethyl-22,23-difluoro-8-hydroxy-16-(3-piperidin-1-ylpropyl)-19,21-dioxa-3,13-diazahexacyclo[16.3.2.02,17.04,15.05,13.07,11]tricosa-1(22),2(17),3,5,7(11),15,18(23)-heptaene-9,12-dione?
The canonical SMILES for 8-ethyl-22,23-difluoro-8-hydroxy-16-(3-piperidin-1-ylpropyl)-19,21-dioxa-3,13-diazahexacyclo[16.3.2.02,17.04,15.05,13.07,11]tricosa-1(22),2(17),3,5,7(11),15,18(23)-heptaene-9,12-dione is CCC1(O)C(=O)Cc2c1cc1n(c2=O)Cc2c-1nc1c3c(F)c(F)c(c1c2CCCN1CCCCC1)OCO3.
What is the InChIKey of 8-ethyl-22,23-difluoro-8-hydroxy-16-(3-piperidin-1-ylpropyl)-19,21-dioxa-3,13-diazahexacyclo[16.3.2.02,17.04,15.05,13.07,11]tricosa-1(22),2(17),3,5,7(11),15,18(23)-heptaene-9,12-dione?
The InChIKey is JKRAKOJTXHYEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O5/c1-2-29(37)18-12-19-24-17(13-34(19)28(36)16(18)11-20(29)35)15(7-6-10-33-8-4-3-5-9-33)21-25(32-24)27-23(31)22(30)26(21)38-14-39-27/h12,37H,2-11,13-14H2,1H3.
What are the key properties of 8-ethyl-22,23-difluoro-8-hydroxy-16-(3-piperidin-1-ylpropyl)-19,21-dioxa-3,13-diazahexacyclo[16.3.2.02,17.04,15.05,13.07,11]tricosa-1(22),2(17),3,5,7(11),15,18(23)-heptaene-9,12-dione?
8-ethyl-22,23-difluoro-8-hydroxy-16-(3-piperidin-1-ylpropyl)-19,21-dioxa-3,13-diazahexacyclo[16.3.2.02,17.04,15.05,13.07,11]tricosa-1(22),2(17),3,5,7(11),15,18(23)-heptaene-9,12-dione has a molecular weight of 537.56 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-22,23-difluoro-8-hydroxy-16-(3-piperidin-1-ylpropyl)-19,21-dioxa-3,13-diazahexacyclo[16.3.2.02,17.04,15.05,13.07,11]tricosa-1(22),2(17),3,5,7(11),15,18(23)-heptaene-9,12-dione is sourced from PubChem (CID 67540201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).