(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

C23H22FN3O4 — CID 170276776

IUPAC(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
SMILESCc1cc2c(CCCCN)c3c(nc2cc1F)-c1cc2c(c(=O)n1C3)COC(=O)[C@H]2O
InChIInChI=1S/C23H22FN3O4/c1-11-6-13-12(4-2-3-5-25)15-9-27-19(20(15)26-18(13)8-17(11)24)7-14-16(22(27)29)10-31-23(30)21(14)28/h6-8,21,28H,2-5,9-10,25H2,1H3/t21-/m0/s1
InChIKeyUVCJQVFRAIKJOH-NRFANRHFSA-N
MW423.44 g/mol
LogP2.24
Rot. Bonds4

About (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

(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 (PubChem CID 170276776) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170276776
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name(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
SMILESCc1cc2c(CCCCN)c3c(nc2cc1F)-c1cc2c(c(=O)n1C3)COC(=O)[C@H]2O
InChIInChI=1S/C23H22FN3O4/c1-11-6-13-12(4-2-3-5-25)15-9-27-19(20(15)26-18(13)8-17(11)24)7-14-16(22(27)29)10-31-23(30)21(14)28/h6-8,21,28H,2-5,9-10,25H2,1H3/t21-/m0/s1
InChIKeyUVCJQVFRAIKJOH-NRFANRHFSA-N
XLogP2.24
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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-[(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
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)-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
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
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
(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
10-[[amino-[(Z)-2,5-diaminopent-1-enyl]amino]methyl]-19-hydroxy-6,7-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 172620083
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
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
8-amino-10-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 156842079
10-[[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]methyl]-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;ethane
CID 172620143

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc2c(CCCCN)c3c(nc2cc1F)-c1cc2c(c(=O)n1C3)COC(=O)[C@H]2O.
What is the InChIKey of (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?
The InChIKey is UVCJQVFRAIKJOH-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22FN3O4/c1-11-6-13-12(4-2-3-5-25)15-9-27-19(20(15)26-18(13)8-17(11)24)7-14-16(22(27)29)10-31-23(30)21(14)28/h6-8,21,28H,2-5,9-10,25H2,1H3/t21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.44 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170276776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).