[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

C26H23F3N4O5 — CID 178153176

IUPAC[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
SMILESCc1cc2c(CN3CC(F)(F)C3)c3c(nc2cc1F)-c1cc2c(c(=O)n1C3)COC(=O)C2OC(=O)N(C)C
InChIInChI=1S/C26H23F3N4O5/c1-12-4-13-15(7-32-10-26(28,29)11-32)16-8-33-20(21(16)30-19(13)6-18(12)27)5-14-17(23(33)34)9-37-24(35)22(14)38-25(36)31(2)3/h4-6,22H,7-11H2,1-3H3
InChIKeyYYKKVQPUCNAXAH-UHFFFAOYSA-N
MW528.49 g/mol
LogP3.12
Rot. Bonds3

About [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

[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 (PubChem CID 178153176) has the molecular formula C26H23F3N4O5 and a molecular weight of 528.49 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID178153176
Molecular FormulaC26H23F3N4O5
Molecular Weight528.49 g/mol
Exact Mass528.16
IUPAC Name[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
SMILESCc1cc2c(CN3CC(F)(F)C3)c3c(nc2cc1F)-c1cc2c(c(=O)n1C3)COC(=O)C2OC(=O)N(C)C
InChIInChI=1S/C26H23F3N4O5/c1-12-4-13-15(7-32-10-26(28,29)11-32)16-8-33-20(21(16)30-19(13)6-18(12)27)5-14-17(23(33)34)9-37-24(35)22(14)38-25(36)31(2)3/h4-6,22H,7-11H2,1-3H3
InChIKeyYYKKVQPUCNAXAH-UHFFFAOYSA-N
XLogP3.12
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [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 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-(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
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)-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
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
(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
[(19S)-10-ethyl-14,18-dioxo-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-19-yl] acetate
CID 171621945
(10-ethyl-7-hydroxy-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) 2-aminopropanoate
CID 145053503
tert-butyl 4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-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]piperazine-1-carboxylate
CID 166138794
(10-ethyl-7-hydroxy-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) pentanoate
CID 130421270

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cc2c(CN3CC(F)(F)C3)c3c(nc2cc1F)-c1cc2c(c(=O)n1C3)COC(=O)C2OC(=O)N(C)C.
What is the InChIKey of [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?
The InChIKey is YYKKVQPUCNAXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O5/c1-12-4-13-15(7-32-10-26(28,29)11-32)16-8-33-20(21(16)30-19(13)6-18(12)27)5-14-17(23(33)34)9-37-24(35)22(14)38-25(36)31(2)3/h4-6,22H,7-11H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 528.49 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 178153176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).