(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl acetate

C23H21FN2O3 — CID 170076537

IUPAC(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl acetate
SMILESCC(=O)OCc1c(C)cc2n(c1=O)Cc1c-2nc2cc(F)c(C)c3c2c1CCC3
InChIInChI=1S/C23H21FN2O3/c1-11-7-20-22-16(9-26(20)23(28)17(11)10-29-13(3)27)15-6-4-5-14-12(2)18(24)8-19(25-22)21(14)15/h7-8H,4-6,9-10H2,1-3H3
InChIKeyBQCDJQXWVDULOE-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.73
Rot. Bonds2

About (14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl acetate

(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl acetate (PubChem CID 170076537) has the molecular formula C23H21FN2O3 and a molecular weight of 392.43 g/mol. Its IUPAC name is (14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl acetate.

Molecular Properties

Compound Name(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl acetate
PubChem CID170076537
Molecular FormulaC23H21FN2O3
Molecular Weight392.43 g/mol
Exact Mass392.15
IUPAC Name(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl acetate
SMILESCC(=O)OCc1c(C)cc2n(c1=O)Cc1c-2nc2cc(F)c(C)c3c2c1CCC3
InChIInChI=1S/C23H21FN2O3/c1-11-7-20-22-16(9-26(20)23(28)17(11)10-29-13(3)27)15-6-4-5-14-12(2)18(24)8-19(25-22)21(14)15/h7-8H,4-6,9-10H2,1-3H3
InChIKeyBQCDJQXWVDULOE-UHFFFAOYSA-N
XLogP3.73
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl acetate with MolForge

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Related Compounds

14-fluoro-7,15-dimethyl-6-[(2-methyl-1-nitrosoprop-1-enoxy)methyl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one
CID 170091068
ethane;(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;2-propan-2-ylsulfanylethanamine
CID 171831143
3-(7-ethyl-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)propanoic acid
CID 163276362
6-ethyl-14-fluoro-7-(3-methoxy-2-oxopentan-3-yl)-15-methyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one
CID 143661477
6-ethyl-14-fluoro-7-[(3S)-3-hydroxy-2-methyl-4-oxopent-1-en-3-yl]-15-methyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one
CID 170741465
ethane;[14-fluoro-7-(1-hydroxyethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate;2-sulfanylacetamide
CID 171831186
[7-(1-ethoxyethyl)-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate
CID 170097504
2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]butanal;1-(1-methylcyclobutyl)ethenamine
CID 178136319
ethane;ethene;(10S)-18-fluoro-10-hydroxy-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;methanamine
CID 170724281
10-ethyl-18-fluoro-19-methyl-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 178136519
ethane;18-fluoro-10-hydroxy-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;2-hydroxyacetamide
CID 164599847
ethane;[14-fluoro-7-(1-hydroxyethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate;5-(hydroxymethyl)-1H-pyrazole-3-carboxamide
CID 166119697

Frequently Asked Questions

What is the IUPAC name of (14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl acetate?
The IUPAC name of (14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl acetate (CID 170076537) is (14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl acetate.
What is the SMILES notation for (14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl acetate?
The canonical SMILES for (14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl acetate is CC(=O)OCc1c(C)cc2n(c1=O)Cc1c-2nc2cc(F)c(C)c3c2c1CCC3.
What is the InChIKey of (14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl acetate?
The InChIKey is BQCDJQXWVDULOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3/c1-11-7-20-22-16(9-26(20)23(28)17(11)10-29-13(3)27)15-6-4-5-14-12(2)18(24)8-19(25-22)21(14)15/h7-8H,4-6,9-10H2,1-3H3.
What are the key properties of (14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl acetate?
(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl acetate has a molecular weight of 392.43 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl acetate is sourced from PubChem (CID 170076537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).