6-fluoro-10-(4-hydroxybutyl)-7,19-dimethyl-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

C24H23FN2O4 — CID 170745553

IUPAC6-fluoro-10-(4-hydroxybutyl)-7,19-dimethyl-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
SMILESCc1cc2c(CCCCO)c3c(nc2cc1F)-c1cc2c(c(=O)n1C3)COC(=O)C2C
InChIInChI=1S/C24H23FN2O4/c1-12-7-16-14(5-3-4-6-28)17-10-27-21(22(17)26-20(16)9-19(12)25)8-15-13(2)24(30)31-11-18(15)23(27)29/h7-9,13,28H,3-6,10-11H2,1-2H3
InChIKeyWCSDQYVOJMGVHH-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.35
Rot. Bonds4

About 6-fluoro-10-(4-hydroxybutyl)-7,19-dimethyl-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

6-fluoro-10-(4-hydroxybutyl)-7,19-dimethyl-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 (PubChem CID 170745553) has the molecular formula C24H23FN2O4 and a molecular weight of 422.46 g/mol. Its IUPAC name is 6-fluoro-10-(4-hydroxybutyl)-7,19-dimethyl-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.

Molecular Properties

Compound Name6-fluoro-10-(4-hydroxybutyl)-7,19-dimethyl-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
PubChem CID170745553
Molecular FormulaC24H23FN2O4
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Name6-fluoro-10-(4-hydroxybutyl)-7,19-dimethyl-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
SMILESCc1cc2c(CCCCO)c3c(nc2cc1F)-c1cc2c(c(=O)n1C3)COC(=O)C2C
InChIInChI=1S/C24H23FN2O4/c1-12-7-16-14(5-3-4-6-28)17-10-27-21(22(17)26-20(16)9-19(12)25)8-15-13(2)24(30)31-11-18(15)23(27)29/h7-9,13,28H,3-6,10-11H2,1-2H3
InChIKeyWCSDQYVOJMGVHH-UHFFFAOYSA-N
XLogP3.35
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-fluoro-10-(4-hydroxybutyl)-7,19-dimethyl-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 with MolForge

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Related Compounds

10-(4-bromobutyl)-6-fluoro-7,19-dimethyl-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;ethane
CID 170745529
6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-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 155715035
(19S)-10-(4-aminobutyl)-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
CID 170276776
6-fluoro-19-hydroxy-7-methyl-10-[2-(methylamino)ethyl]-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 170276811
(19S)-10-[(3R)-3-aminobutyl]-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
CID 170276785
(19S)-6-fluoro-19-hydroxy-7-methyl-10-[2-(propylamino)ethyl]-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 170276838
2-(ethylaminomethoxy)-N-[(6-fluoro-19-methoxy-7-methyl-14,18-dioxo-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)-heptaen-10-yl)methyl]acetamide
CID 170724292
[10-[(3,3-difluoroazetidin-1-yl)methyl]-6-fluoro-7-methyl-14,18-dioxo-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)-heptaen-19-yl] N,N-dimethylcarbamate
CID 178153176
sodium;(19S)-10-(4-bromobutyl)-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;deuterio(fluoro)methane;(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-pentyl-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;methanethiolate
CID 162001848
10-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 156842132
(19S)-7-amino-10-butyl-19-hydroxy-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 166138708
14-(3-chloropropyl)-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 167175256

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-10-(4-hydroxybutyl)-7,19-dimethyl-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?
The IUPAC name of 6-fluoro-10-(4-hydroxybutyl)-7,19-dimethyl-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 170745553) is 6-fluoro-10-(4-hydroxybutyl)-7,19-dimethyl-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.
What is the SMILES notation for 6-fluoro-10-(4-hydroxybutyl)-7,19-dimethyl-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?
The canonical SMILES for 6-fluoro-10-(4-hydroxybutyl)-7,19-dimethyl-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 is Cc1cc2c(CCCCO)c3c(nc2cc1F)-c1cc2c(c(=O)n1C3)COC(=O)C2C.
What is the InChIKey of 6-fluoro-10-(4-hydroxybutyl)-7,19-dimethyl-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?
The InChIKey is WCSDQYVOJMGVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4/c1-12-7-16-14(5-3-4-6-28)17-10-27-21(22(17)26-20(16)9-19(12)25)8-15-13(2)24(30)31-11-18(15)23(27)29/h7-9,13,28H,3-6,10-11H2,1-2H3.
What are the key properties of 6-fluoro-10-(4-hydroxybutyl)-7,19-dimethyl-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?
6-fluoro-10-(4-hydroxybutyl)-7,19-dimethyl-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 has a molecular weight of 422.46 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-10-(4-hydroxybutyl)-7,19-dimethyl-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 is sourced from PubChem (CID 170745553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).